N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 524874
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C19H23N7O/c20-15-6-8-16(9-7-15)26-13-17(23-24-26)19(27)21-12-14-4-1-2-5-18(14)25-11-3-10-22-25/h1-5,10-11,13,15-16H,6-9,12,20H2,(H,21,27)/t15-,16+
• InChIKey: BQSZDWODOAGCCF-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(pyrazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.699162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4315598
• LogD (pH = 7.4): -1.1431252
• Log P: 1.418766
• Molar Refractivity: 114.237 cm^3
• Polarizability: 39.38143 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.42
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5