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

• ChemBase编号: 656128
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(OCCO)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-17-7-5-15(6-8-17)21-18-14-25(10-9-19(18)23-24-21)13-16-3-1-2-4-20(16)27-12-11-26/h1-8,26H,9-14H2,(H,23,24)
• InChIKey: BNRCBPFAURSOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.313747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3403517
• LogD (pH = 7.4): 3.0274923
• Log P: 3.463835
• 摩尔折射率: 108.5227 cm^3
• 极化性: 42.599766 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.33
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6