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

• ChemBase编号: 831372
• 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(c(ccc2)C)O)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H18ClN3O2/c1-12-3-2-4-15(19(12)25)20(26)24-10-9-17-16(11-24)18(23-22-17)13-5-7-14(21)8-6-13/h2-8,25H,9-11H2,1H3,(H,22,23)
• InChIKey: WABJEXLSOFHRPH-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]-6-methylphenol
• IUPAC传统名: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-methylphenol
• 别名: 2-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.547735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.527581
• LogD (pH = 7.4): 4.4984117
• Log P: 4.52806
• 摩尔折射率: 103.1184 cm^3
• 极化性: 39.5331 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

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