1-(4-methylpyridin-2-yl)-1H-indazole-3-carboxylic acid

• ChemBase编号: 542517
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: n1c(c2c(n1c1nccc(c1)C)cccc2)C(=O)O
• Canonical SMILES: Cc1ccnc(c1)n1nc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H11N3O2/c1-9-6-7-15-12(8-9)17-11-5-3-2-4-10(11)13(16-17)14(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: WLJHKGCUOVOLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpyridin-2-yl)-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(4-methylpyridin-2-yl)indazole-3-carboxylic acid
• 别名: 1-(4-methylpyridin-2-yl)-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2558768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65118617
• LogD (pH = 7.4): -0.44814587
• Log P: 2.6413908
• 摩尔折射率: 70.8294 cm^3
• 极化性: 27.445532 Å^3
• 极化表面积: 68.01 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: 2.64
• LOG S: -3.3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2