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

• ChemBase编号: 461634
• 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(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C20H30N6O/c1-3-25(18-6-4-5-15(2)13-18)12-11-22-20(27)19-14-26(24-23-19)17-9-7-16(21)8-10-17/h4-6,13-14,16-17H,3,7-12,21H2,1-2H3,(H,22,27)/t16-,17+
• InChIKey: YWRKUJIYNURUIV-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60553753
• LogD (pH = 7.4): -0.17569023
• Log P: 2.393303
• 摩尔折射率: 119.5701 cm^3
• 极化性: 40.736412 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7