6-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 666464
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=CC(=O)CC(O2)(C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-20(2)10-14(25)9-17(27-20)19(26)24-8-7-16-15(11-24)18(23-22-16)12-3-5-13(21)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: RSFSJHBIZHLPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.064614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5556567
• LogD (pH = 7.4): 2.5557482
• Log P: 2.5557494
• 摩尔折射率: 104.8561 cm^3
• 极化性: 40.481632 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.32
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2