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

• ChemBase编号: 438169
• 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](NCc2c(cc(cc2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)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)20-14-27(26-25-20)18-8-6-17(7-9-18)23-13-16-5-10-19(29-3)11-21(16)30-4/h5,10-11,14-15,17-18,23H,6-9,12-13H2,1-4H3,(H,24,28)/t17-,18+
• InChIKey: WMICMLGQTDQRMQ-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28891724
• LogD (pH = 7.4): 0.8641282
• Log P: 2.872081
• 摩尔折射率: 127.3205 cm^3
• 极化性: 44.716488 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: 2.39
• LOG S: -4.38
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6