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

• ChemBase编号: 791730
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H17N5O3/c25-18(14-6-2-1-5-13(14)17-21-11-22-23-17)24-9-15(16(10-24)19(26)27)12-4-3-7-20-8-12/h1-8,11,15-16H,9-10H2,(H,26,27)(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: WKBCKXFSQCBMJC-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-3-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6948125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32613808
• LogD (pH = 7.4): -1.9188336
• Log P: 0.28989878
• 摩尔折射率: 109.239 cm^3
• 极化性: 37.0784 Å^3
• 极化表面积: 112.07 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: 2
• Log P: -0.62
• LOG S: -1.33
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 4