2-{5-[(2-oxopiperidin-1-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 786067
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(c(nc(n1)c1ccncc1)CN1C(=O)CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C1CCCCN1Cc1nc(nn1c1ccccc1C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H19N5O3/c26-18-7-3-4-12-24(18)13-17-22-19(14-8-10-21-11-9-14)23-25(17)16-6-2-1-5-15(16)20(27)28/h1-2,5-6,8-11H,3-4,7,12-13H2,(H,27,28)
• InChIKey: DRQCOYMDEZOSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-oxopiperidin-1-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{5-[(2-oxopiperidin-1-yl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{5-[(2-oxopiperidin-1-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4948113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.097976826
• LogD (pH = 7.4): -1.427756
• Log P: 1.6409662
• 摩尔折射率: 113.7414 cm^3
• 极化性: 39.766163 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5