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

• ChemBase编号: 547558
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(n2nccc2)ccc1)C)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-21-15-6-9-22(11-14(15)16(20-21)18(25)26)17(24)12-4-2-5-13(10-12)23-8-3-7-19-23/h2-5,7-8,10H,6,9,11H2,1H3,(H,25,26)
• InChIKey: IPSONCFBJBWYOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1457503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0569197
• LogD (pH = 7.4): -2.172643
• Log P: 1.1007899
• 摩尔折射率: 106.9892 cm^3
• 极化性: 35.569218 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.77
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3