[1-ethyl-5-(5-phenyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 676058
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1noc(c1)c1ccccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1noc(c1)c1ccccc1)CC
• InChI: InChI=1S/C19H20N4O3/c1-2-23-17-8-9-22(11-14(17)16(12-24)20-23)19(25)15-10-18(26-21-15)13-6-4-3-5-7-13/h3-7,10,24H,2,8-9,11-12H2,1H3
• InChIKey: AUCLNYCFWPXBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-ethyl-5-(5-phenyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-ethyl-5-(5-phenyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: {1-ethyl-5-[(5-phenyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.973475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1433004
• LogD (pH = 7.4): 1.1433116
• Log P: 1.1433119
• 摩尔折射率: 108.8693 cm^3
• 极化性: 37.366413 Å^3
• 极化表面积: 84.39 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: -0.44
• LOG S: -2.7
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4