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

• ChemBase编号: 403637
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(n2nc(cc2C)C)cc1)C)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C20H21N5O3/c1-12-10-13(2)25(21-12)15-6-4-14(5-7-15)19(26)24-9-8-17-16(11-24)18(20(27)28)22-23(17)3/h4-7,10H,8-9,11H2,1-3H3,(H,27,28)
• InChIKey: LJBVDBBZXSRAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-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: 3.364706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72722423
• LogD (pH = 7.4): -1.8417238
• Log P: 1.0827035
• 摩尔折射率: 116.7304 cm^3
• 极化性: 39.083702 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: 0.57
• LOG S: -2.45
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3