(3S,4R)-4-(pyridin-3-yl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 859975
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C19H17N5O3/c25-18(14-5-1-2-6-17(14)24-12-21-11-22-24)23-9-15(16(10-23)19(26)27)13-4-3-7-20-8-13/h1-8,11-12,15-16H,9-10H2,(H,26,27)/t15-,16+/m0/s1
• InChIKey: WDWWHQFZEPNXCO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6339672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8884817
• LogD (pH = 7.4): -2.4414942
• Log P: -0.26707911
• 摩尔折射率: 98.5022 cm^3
• 极化性: 37.072186 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.47
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4