5-[2-(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 389705
• 分子式: C20H24ClFN4O3
• 平均质量: 422.8809632
• 单一同位素质量: 422.15209655
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(F)cccc1Cl)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C20H24ClFN4O3/c1-25-17-7-9-26(18(27)11-13-15(21)5-3-6-16(13)22)12-14(17)19(24-25)20(28)23-8-4-10-29-2/h3,5-6H,4,7-12H2,1-2H3,(H,23,28)
• InChIKey: ANOBVVQXRABATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-chloro-6-fluorophenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3548218
• LogD (pH = 7.4): 1.3548224
• Log P: 1.3548225
• 摩尔折射率: 120.3279 cm^3
• 极化性: 40.742596 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6