3-(4-chlorophenyl)-5-(2,2-dimethyloxane-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 649830
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC(OCC1)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-20(2)11-14(8-10-26-20)19(25)24-9-7-17-16(12-24)18(23-22-17)13-3-5-15(21)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,22,23)
• InChIKey: SKFBDWLWZVCGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(2,2-dimethyloxane-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(2,2-dimethyloxane-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9320934
• LogD (pH = 7.4): 2.9321856
• Log P: 2.9321868
• 摩尔折射率: 103.2335 cm^3
• 极化性: 40.640774 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.2
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2