4-(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 756988
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c2n(nc1CN1CC(c3ccc(C(=O)O)cc3)CCC1)cccn2
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C18H19N5O2/c24-17(25)14-6-4-13(5-7-14)15-3-1-9-22(11-15)12-16-20-18-19-8-2-10-23(18)21-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,24,25)
• InChIKey: AGVQMTQOFKFMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)benzoic acid
• 别名: 4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9259326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11953909
• LogD (pH = 7.4): -0.31789437
• Log P: 0.10635854
• 摩尔折射率: 105.6231 cm^3
• 极化性: 35.2164 Å^3
• 极化表面积: 83.62 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: 2.03
• LOG S: -3.39
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4