N-(2-hydroxyethyl)-1-[(1s,4s)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 390611
• 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(c(c(cc2)OC)C)C)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H31N5O3/c1-14-15(2)20(29-3)9-4-16(14)12-23-17-5-7-18(8-6-17)26-13-19(24-25-26)21(28)22-10-11-27/h4,9,13,17-18,23,27H,5-8,10-12H2,1-3H3,(H,22,28)/t17-,18+
• InChIKey: BHHAONSMJJLUPO-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[(1s,4s)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[(1s,4s)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{cis-4-[(4-methoxy-2,3-dimethylbenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7069645
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1017277
• LogD (pH = 7.4): -0.47889128
• Log P: 2.0002356
• 摩尔折射率: 123.4878 cm^3
• 极化性: 42.67353 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: 1.18
• LOG S: -3.87
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7