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

• ChemBase编号: 315056
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c24-16(15-20-18-19-7-3-9-23(18)21-15)22-8-2-6-14(11-22)12-4-1-5-13(10-12)17(25)26/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,25,26)
• InChIKey: CJUQTFPKLKLRMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77204806
• LogD (pH = 7.4): -0.91612864
• Log P: 2.242729
• 摩尔折射率: 106.1024 cm^3
• 极化性: 34.826885 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.59
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3