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(1s,4r)-4-butyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
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ChemBase ID:
370505
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Molecular Formular:
C21H34N4O2
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Molecular Mass:
374.52026
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Monoisotopic Mass:
374.26817635
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SMILES and InChIs
SMILES:
c1c(N2CC(CNC(=O)[C@H]3CC[C@@H](CC3)CCCC)CC2)cnn(c1=O)C
Canonical SMILES:
CCCC[C@@H]1CC[C@H](CC1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
InChI:
InChI=1S/C21H34N4O2/c1-3-4-5-16-6-8-18(9-7-16)21(27)22-13-17-10-11-25(15-17)19-12-20(26)24(2)23-14-19/h12,14,16-18H,3-11,13,15H2,1-2H3,(H,22,27)/t16-,17?,18-
InChIKey:
KEVDIQTWIOVOHF-KFZAHXERSA-N
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Cite this record
CBID:370505 http://www.chembase.cn/molecule-370505.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1s,4r)-4-butyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
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IUPAC Traditional name
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(1s,4r)-4-butyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
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Synonyms
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trans-4-butyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}cyclohexanecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.959193
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.4241655
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LogD (pH = 7.4)
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2.424167
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Log P
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2.424167
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Molar Refractivity
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109.0494 cm3
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Polarizability
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41.263214 Å3
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Polar Surface Area
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65.01 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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2.56
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LOG S
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-4.12
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Polar Surface Area
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67.23 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent