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

• ChemBase编号: 508037
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: n1(c(nc(n1)CCSC)[C@@H]1[C@H](C(=O)NC)CCCC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@H]1CCCC[C@H]1C(=O)NC)CC(=O)O
• InChI: InChI=1S/C15H24N4O3S/c1-16-15(22)11-6-4-3-5-10(11)14-17-12(7-8-23-2)18-19(14)9-13(20)21/h10-11H,3-9H2,1-2H3,(H,16,22)(H,20,21)/t10-,11+/m0/s1
• InChIKey: YQRIDPVSBNTAOJ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8977902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.037576813
• LogD (pH = 7.4): -1.6710955
• Log P: 1.5740978
• 摩尔折射率: 100.5274 cm^3
• 极化性: 34.24072 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.25
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7