5-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 638709
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(ncc1)CC)C)C(=O)O
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-3-13-16-6-4-10(17-13)8-20-7-5-12-11(9-20)14(15(21)22)18-19(12)2/h4,6H,3,5,7-9H2,1-2H3,(H,21,22)
• InChIKey: YYBOTZNUKAADGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2-ethylpyrimidin-4-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0888276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8724377
• LogD (pH = 7.4): -2.206011
• Log P: -1.869085
• 摩尔折射率: 93.6918 cm^3
• 极化性: 30.764896 Å^3
• 极化表面积: 84.14 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: -0.81
• LOG S: -2.02
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4