5-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 375879
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(CN2CCc3c(C2)c[nH]n3)cc(cc1OC)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-20-14-6-12(16)5-10(15(14)21-2)8-19-4-3-13-11(9-19)7-17-18-13/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
• InChIKey: WKEUPWAZOGXTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(5-chloro-2,3-dimethoxybenzyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6999658
• LogD (pH = 7.4): 2.2856169
• Log P: 2.3017137
• 摩尔折射率: 83.3637 cm^3
• 极化性: 31.725624 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.25
• LOG S: -2.36
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4