2-{5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 380920
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(n(nc1c1ccccc1)CC(=O)O)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CN(C(=O)C1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-17-9-16(12-24(17)11-14-5-4-8-21-10-14)20-22-19(15-6-2-1-3-7-15)23-25(20)13-18(27)28/h1-8,10,16H,9,11-13H2,(H,27,28)
• InChIKey: WUKSSRFBCMROCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-phenyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6614943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14263244
• LogD (pH = 7.4): -1.712443
• Log P: 0.52601606
• 摩尔折射率: 123.1244 cm^3
• 极化性: 39.1179 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.42
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6