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

• ChemBase编号: 737083
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cc(cc2)C)O)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H18ClN3O2/c1-12-2-7-15(18(25)10-12)20(26)24-9-8-17-16(11-24)19(23-22-17)13-3-5-14(21)6-4-13/h2-7,10,25H,8-9,11H2,1H3,(H,22,23)
• InChIKey: BSVYQPDKKBDNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5272427
• LogD (pH = 7.4): 4.474015
• Log P: 4.52806
• 摩尔折射率: 103.1184 cm^3
• 极化性: 39.532223 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.274247

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.17
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2