N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 776446
• 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)O)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C)O
• InChI: InChI=1S/C21H31N5O3/c1-14(2)11-23-21(28)19-13-26(25-24-19)17-6-4-16(5-7-17)22-12-15-10-18(29-3)8-9-20(15)27/h8-10,13-14,16-17,22,27H,4-7,11-12H2,1-3H3,(H,23,28)/t16-,17+
• InChIKey: QRYIBRLINJTWJG-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(2-hydroxy-5-methoxybenzyl)amino]cyclohexyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.728922
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.47908798
• LogD (pH = 7.4): 0.370848
• Log P: 1.5738682
• 摩尔折射率: 122.8382 cm^3
• 极化性: 42.807564 Å^3
• 极化表面积: 101.3 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: 3
• Log P: 1.81
• LOG S: -3.94
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6