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

• ChemBase编号: 676436
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cncc1)C)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccncc1C)C(=O)O)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)9-22-15-5-7-21(10-14(15)16(20-22)18(24)25)17(23)13-4-6-19-8-12(13)3/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,24,25)
• InChIKey: CSFAAWSJEXMCOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0595958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49369416
• LogD (pH = 7.4): -1.6966518
• Log P: 0.7234871
• 摩尔折射率: 105.256 cm^3
• 极化性: 34.89474 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4