5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 854209
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12CN(C(=O)c3c(nc(nc3)c3ccc(cc3)C)O)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N5O2/c1-3-16-15-11-25(9-8-17(15)24-23-16)20(27)14-10-21-18(22-19(14)26)13-6-4-12(2)5-7-13/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,24)(H,21,22,26)
• InChIKey: VAQOKBWZQJUSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.783007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7319627
• LogD (pH = 7.4): 3.7324069
• Log P: 3.7325895
• 摩尔折射率: 115.1567 cm^3
• 极化性: 38.821526 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3