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

• ChemBase编号: 410392
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(nn(c1CCN(C(=O)c1c(OCCC)cccc1)C2)C)C(=O)O
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-3-10-25-15-7-5-4-6-12(15)17(22)21-9-8-14-13(11-21)16(18(23)24)19-20(14)2/h4-7H,3,8-11H2,1-2H3,(H,23,24)
• InChIKey: HEJQEOAGBULIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1326253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42102954
• LogD (pH = 7.4): -1.5368029
• Log P: 1.9198519
• 摩尔折射率: 104.3633 cm^3
• 极化性: 34.71128 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5