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

• ChemBase编号: 524874
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[2-(pyrazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.699162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4315598
• LogD (pH = 7.4): -1.1431252
• Log P: 1.418766
• 摩尔折射率: 114.237 cm^3
• 极化性: 39.38143 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.42
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5