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

• ChemBase编号: 385518
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cc(c(c(c1)OC)OC)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C17H21ClN4O3/c1-19-17(23)15-11-9-22(5-4-13(11)20-21-15)8-10-6-12(18)16(25-3)14(7-10)24-2/h6-7H,4-5,8-9H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: XOKYQEFLDSSMSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.39603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7582641
• LogD (pH = 7.4): 1.2785795
• Log P: 1.2960312
• 摩尔折射率: 97.2163 cm^3
• 极化性: 36.477974 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.36
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5