2-{5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 735253
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(nc(n1)COc1ccccc1)[C@@H]1[C@H](C(=O)NC)CCCC1)CC(=O)O
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1CC(=O)O)COc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-20-19(26)15-10-6-5-9-14(15)18-21-16(22-23(18)11-17(24)25)12-27-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,20,26)(H,24,25)/t14-,15+/m0/s1
• InChIKey: COSSZYNEPKSVAE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-{(1S*,2R*)-2-[(methylamino)carbonyl]cyclohexyl}-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5918245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18473193
• LogD (pH = 7.4): -1.2952578
• Log P: 2.0902731
• 摩尔折射率: 109.4083 cm^3
• 极化性: 37.827553 Å^3
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.82
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 7