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

• ChemBase编号: 573774
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N6O/c1-15-2-6-18(7-3-15)26-11-10-16(13-26)12-23-21(28)20-14-27(25-24-20)19-8-4-17(22)5-9-19/h2-3,6-7,14,16-17,19H,4-5,8-13,22H2,1H3,(H,23,28)/t16?,17-,19+
• InChIKey: QZJHCXZYCHMUSI-FGQQEBQWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.88

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.743936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0777737
• LogD (pH = 7.4): -0.4707003
• Log P: 2.103921
• 摩尔折射率: 122.3717 cm^3
• 极化性: 41.849575 Å^3
• 极化表面积: 89.07 Å^2