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

• ChemBase编号: 322453
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(c(c(cc2)OC)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(CN[C@@H]2CC[C@@H](CC2)n2nnc(c2)C(=O)NC(C)C)ccc(c1OC)OC
• InChI: InChI=1S/C22H33N5O4/c1-14(2)24-22(28)18-13-27(26-25-18)17-9-7-16(8-10-17)23-12-15-6-11-19(29-3)21(31-5)20(15)30-4/h6,11,13-14,16-17,23H,7-10,12H2,1-5H3,(H,24,28)/t16-,17+
• InChIKey: IIRXQMJUBHJGMX-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.844658
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8957986
• LogD (pH = 7.4): 0.34283653
• Log P: 2.2434895
• 摩尔折射率: 129.2069 cm^3
• 极化性: 45.41639 Å^3
• 极化表面积: 99.53 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: 8
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.23
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 5