N-{2-[methyl(2-phenylethyl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 711385
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCN(CCc1ccccc1)C
• InChI: InChI=1S/C20H30N6O/c1-25(13-11-16-5-3-2-4-6-16)14-12-22-20(27)19-15-26(24-23-19)18-9-7-17(21)8-10-18/h2-6,15,17-18H,7-14,21H2,1H3,(H,22,27)/t17-,18+
• InChIKey: KBIUUFYWZNVYAA-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.58
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.074996
• LogD (pH = 7.4): -2.0333939
• Log P: 1.6437873
• 摩尔折射率: 118.6494 cm^3
• 极化性: 41.120983 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.73246
• 质子受体: 5