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

• ChemBase编号: 680770
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(cc(cc2)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(OC)ccc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-14(2)23-21(27)19-13-26(25-24-19)17-8-6-16(7-9-17)22-12-15-5-10-18(28-3)11-20(15)29-4/h5,10-11,13-14,16-17,22H,6-9,12H2,1-4H3,(H,23,27)/t16-,17+
• InChIKey: WFGYQTQMWVMQRP-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.98
• 极化表面积: 90.3 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.845045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75984496
• LogD (pH = 7.4): 0.39317065
• Log P: 2.401161
• 摩尔折射率: 122.7437 cm^3
• 极化性: 42.878857 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8