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

• ChemBase编号: 434568
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2CCCC2)cc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C23H31N5O3/c1-26-20-10-14-28(16-19(20)21(25-26)22(29)24-11-5-15-31-2)23(30)17-6-8-18(9-7-17)27-12-3-4-13-27/h6-9H,3-5,10-16H2,1-2H3,(H,24,29)
• InChIKey: DQOQALGHABNNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-[4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-[4-(pyrrolidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-[4-(1-pyrrolidinyl)benzoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1362202
• LogD (pH = 7.4): 1.1416817
• Log P: 1.1417518
• 摩尔折射率: 133.2249 cm^3
• 极化性: 44.818268 Å^3
• 极化表面积: 79.7 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: 1.73
• LOG S: -5.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6