1-methyl-5-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 614002
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n[nH]c1)c1cc(ccc1)C)C2)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-11-4-3-5-12(8-11)16-13(9-20-21-16)18(25)24-7-6-15-14(10-24)17(19(26)27)22-23(15)2/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: WFONGKMJNFUXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.138779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29202068
• LogD (pH = 7.4): -1.4079572
• Log P: 1.9400188
• 摩尔折射率: 112.1203 cm^3
• 极化性: 37.9966 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3