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

• ChemBase编号: 604496
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2cc(c(cc2)OC)OCC)CC1)C(=O)NC1CC1
• Canonical SMILES: CCOc1cc(CN[C@@H]2CC[C@@H](CC2)n2nnc(c2)C(=O)NC2CC2)ccc1OC
• InChI: InChI=1S/C22H31N5O3/c1-3-30-21-12-15(4-11-20(21)29-2)13-23-16-7-9-18(10-8-16)27-14-19(25-26-27)22(28)24-17-5-6-17/h4,11-12,14,16-18,23H,3,5-10,13H2,1-2H3,(H,24,28)/t16-,18+
• InChIKey: KQBXVQSESOKOEL-MAEOIBBWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{cis-4-[(3-ethoxy-4-methoxybenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.840992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.760865
• LogD (pH = 7.4): 0.04437427
• Log P: 2.3673522
• 摩尔折射率: 125.5361 cm^3
• 极化性: 43.99509 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: 1.47
• LOG S: -4.68
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6