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N-cyclopropyl-1-[(1s,4s)-4-(4-methylbenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
320103
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Molecular Formular:
C20H25N5O2
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Molecular Mass:
367.4448
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Monoisotopic Mass:
367.20082507
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SMILES and InChIs
SMILES:
c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2ccc(cc2)C)CC1)C(=O)NC1CC1
Canonical SMILES:
Cc1ccc(cc1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
InChI:
InChI=1S/C20H25N5O2/c1-13-2-4-14(5-3-13)19(26)21-16-8-10-17(11-9-16)25-12-18(23-24-25)20(27)22-15-6-7-15/h2-5,12,15-17H,6-11H2,1H3,(H,21,26)(H,22,27)/t16-,17+
InChIKey:
MXDGNUHPFSOOEI-CALCHBBNSA-N
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Cite this record
CBID:320103 http://www.chembase.cn/molecule-320103.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-1-[(1s,4s)-4-(4-methylbenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-1-[(1s,4s)-4-(4-methylbenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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N-cyclopropyl-1-{cis-4-[(4-methylbenzoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Rotatable Bonds
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5
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H Acceptors
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5
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H Donor
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2
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Log P
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1.13
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LOG S
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-5.72
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Polar Surface Area
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88.91 Å2
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Lipinski's Rule of Five
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true
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Acid pKa
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11.836154
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.4380734
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LogD (pH = 7.4)
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2.4380598
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Log P
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2.4380739
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Molar Refractivity
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113.6294 cm3
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Polarizability
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38.357582 Å3
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Polar Surface Area
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88.91 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent