N-(propan-2-yl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 384371
• 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(ccc(c2)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C21H31N5O3/c1-14(2)23-21(27)19-13-26(25-24-19)17-7-5-16(6-8-17)22-12-15-11-18(28-3)9-10-20(15)29-4/h9-11,13-14,16-17,22H,5-8,12H2,1-4H3,(H,23,27)/t16-,17+
• InChIKey: NSURYPMHCWKCCT-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(2,5-dimethoxybenzyl)amino]cyclohexyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.844788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.746624
• LogD (pH = 7.4): 0.46105763
• Log P: 2.401161
• 摩尔折射率: 122.7437 cm^3
• 极化性: 42.87796 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: 1.77
• LOG S: -3.99
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5