2-methyl-6-{pyrazolo[1,5-a]pyridin-7-yl}pyridine-4-carboxylic acid

• ChemBase编号: 474044
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: n12c(c3nc(cc(C(=O)O)c3)C)cccc1ccn2
• Canonical SMILES: Cc1cc(cc(n1)c1cccc2n1ncc2)C(=O)O
• InChI: InChI=1S/C14H11N3O2/c1-9-7-10(14(18)19)8-12(16-9)13-4-2-3-11-5-6-15-17(11)13/h2-8H,1H3,(H,18,19)
• InChIKey: MLOMIGFEERIUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{pyrazolo[1,5-a]pyridin-7-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-methyl-6-{pyrazolo[1,5-a]pyridin-7-yl}pyridine-4-carboxylic acid
• 别名: 2-methyl-6-pyrazolo[1,5-a]pyridin-7-ylisonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.620638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12241236
• LogD (pH = 7.4): -1.3188754
• Log P: 1.8696157
• 摩尔折射率: 80.3104 cm^3
• 极化性: 28.094292 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.23
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2