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

• ChemBase编号: 561610
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c21-16-6-8-17(9-7-16)26-14-19(23-24-26)20(27)22-13-15-4-3-5-18(12-15)25-10-1-2-11-25/h3-5,12,14,16-17H,1-2,6-11,13,21H2,(H,22,27)/t16-,17+
• InChIKey: KEOHOZHRUFSPMQ-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0968858
• LogD (pH = 7.4): -0.716527
• Log P: 1.8511401
• 摩尔折射率: 117.8449 cm^3
• 极化性: 40.0824 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5