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

• ChemBase编号: 562757
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c(C)cccc3)cccc1)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1ccccc1C)C
• InChI: InChI=1S/C26H30N4O3/c1-18-9-4-5-10-19(18)20-11-6-7-12-21(20)26(32)30-15-13-23-22(17-30)24(28-29(23)2)25(31)27-14-8-16-33-3/h4-7,9-12H,8,13-17H2,1-3H3,(H,27,31)
• InChIKey: CMXWXGKXNOVYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-[2-(2-methylphenyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-[2-(2-methylphenyl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-[(2'-methyl-2-biphenylyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7885563
• LogD (pH = 7.4): 2.788557
• Log P: 2.7885573
• 摩尔折射率: 141.4327 cm^3
• 极化性: 49.724655 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: 2.71
• LOG S: -6.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6