N-cyclopropyl-1-[(1s,4s)-4-{[(2,4-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 457467
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2c(cc(cc2)OC)OC)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(OC)ccc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O3/c1-28-18-10-3-14(20(11-18)29-2)12-22-15-6-8-17(9-7-15)26-13-19(24-25-26)21(27)23-16-4-5-16/h3,10-11,13,15-17,22H,4-9,12H2,1-2H3,(H,23,27)/t15-,17+
• InChIKey: LKQJXUWJDSPALX-WOVMCDHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.837994
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.067663
• LogD (pH = 7.4): 0.08535412
• Log P: 2.0933425
• 摩尔折射率: 120.7875 cm^3
• 极化性: 42.157284 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.29
• LOG S: -4.1
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6