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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

ChemBase ID: 370505
Molecular Formular: C21H34N4O2
Molecular Mass: 374.52026
Monoisotopic Mass: 374.26817635
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

Cite this record

CBID:370505 http://www.chembase.cn/molecule-370505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,4r)-4-butyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
IUPAC Traditional name
(1s,4r)-4-butyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}cyclohexane-1-carboxamide
Synonyms
trans-4-butyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}cyclohexanecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.959193  H Acceptors
H Donor LogD (pH = 5.5) 2.4241655 
LogD (pH = 7.4) 2.424167  Log P 2.424167 
Molar Refractivity 109.0494 cm3 Polarizability 41.263214 Å3
Polar Surface Area 65.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.56  LOG S -4.12 
Polar Surface Area 67.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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