1-methyl-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 426435
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(Cn2nccc2)ccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H19N5O3/c1-22-16-6-9-23(12-15(16)17(21-22)19(26)27)18(25)14-5-2-4-13(10-14)11-24-8-3-7-20-24/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,26,27)
• InChIKey: KIRPJRVNBLFCOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.160456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99046123
• LogD (pH = 7.4): -2.1061275
• Log P: 1.0728927
• 摩尔折射率: 122.1435 cm^3
• 极化性: 36.67088 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.58
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4