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

• ChemBase编号: 839168
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(ccc1F)C)F)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1c(F)ccc(c1F)C)C(=O)O)C
• InChI: InChI=1S/C19H21F2N3O3/c1-10(2)8-24-14-6-7-23(9-12(14)17(22-24)19(26)27)18(25)15-13(20)5-4-11(3)16(15)21/h4-5,10H,6-9H2,1-3H3,(H,26,27)
• InChIKey: VYGHPRXTBPSLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9000749
• LogD (pH = 7.4): -0.21539408
• Log P: 3.2413213
• 摩尔折射率: 107.8457 cm^3
• 极化性: 35.253624 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4