2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol

• ChemBase编号: 621936
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(O)cccc1OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1cccc(c1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C20H20ClN3O2/c1-26-19-4-2-3-18(25)16(19)12-24-10-9-17-15(11-24)20(23-22-17)13-5-7-14(21)8-6-13/h2-8,25H,9-12H2,1H3,(H,22,23)
• InChIKey: ATLOZORZXMPBBS-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]pyridin-5-yl]methyl}-3-methoxyphenol
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol
• 别名: 2-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.934778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2472036
• LogD (pH = 7.4): 2.9769518
• Log P: 3.329211
• 摩尔折射率: 104.2113 cm^3
• 极化性: 40.741158 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.19
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4