1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-indazole-3-carboxylic acid

• ChemBase编号: 383205
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1(c2c(nn(c2)CC)C)nc(c2c1cccc2)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)n1nc(c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C14H14N4O2/c1-3-17-8-12(9(2)15-17)18-11-7-5-4-6-10(11)13(16-18)14(19)20/h4-8H,3H2,1-2H3,(H,19,20)
• InChIKey: QYBYORKFODPEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-3-methylpyrazol-4-yl)indazole-3-carboxylic acid
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1519177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32379314
• LogD (pH = 7.4): -1.4225186
• Log P: 1.7353251
• 摩尔折射率: 85.8751 cm^3
• 极化性: 29.42568 Å^3
• 极化表面积: 72.94 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.41
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3