5-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 397215
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c12c(nn(c1CCN(C2)Cc1c(c(cc(c1)Cl)OC)OC)C)C(=O)O
• Canonical SMILES: COc1c(CN2CCc3c(C2)c(nn3C)C(=O)O)cc(cc1OC)Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-20-13-4-5-21(9-12(13)15(19-20)17(22)23)8-10-6-11(18)7-14(24-2)16(10)25-3/h6-7H,4-5,8-9H2,1-3H3,(H,22,23)
• InChIKey: FBRRRKHZPDQPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(5-chloro-2,3-dimethoxybenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.848323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5218412
• LogD (pH = 7.4): -1.2040559
• Log P: -0.48706642
• 摩尔折射率: 106.0296 cm^3
• 极化性: 35.89757 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.22
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5