1-[2-(dimethylamino)ethyl]-5-(2-hydroxy-4-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 848853
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)C)O)C2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1O)C)C(=O)O)C
• InChI: InChI=1S/C19H24N4O4/c1-12-4-5-13(16(24)10-12)18(25)22-7-6-15-14(11-22)17(19(26)27)20-23(15)9-8-21(2)3/h4-5,10,24H,6-9,11H2,1-3H3,(H,26,27)
• InChIKey: JGKPZALKLOZHDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.09122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65579826
• LogD (pH = 7.4): -0.7265788
• Log P: -0.6569363
• 摩尔折射率: 113.6687 cm^3
• 极化性: 37.929432 Å^3
• 极化表面积: 98.9 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: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.65
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5