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

• ChemBase编号: 729684
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2cc(c(cc2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-15(2)12-24-22(28)19-14-27(26-25-19)18-8-6-17(7-9-18)23-13-16-5-10-20(29-3)21(11-16)30-4/h5,10-11,14-15,17-18,23H,6-9,12-13H2,1-4H3,(H,24,28)/t17-,18+
• InChIKey: JSDGFAHBPBQPTD-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33902904
• LogD (pH = 7.4): 0.4651296
• Log P: 2.775123
• 摩尔折射率: 127.3205 cm^3
• 极化性: 44.71777 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.33
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6