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

• ChemBase编号: 384347
• 分子式: C23H29ClN4O3
• 平均质量: 444.95436
• 单一同位素质量: 444.19281849
• SMILES: c12c(nn(c1CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN4O3/c1-27-19-9-13-28(15-18(19)20(26-27)21(29)25-12-4-14-31-2)22(30)23(10-3-11-23)16-5-7-17(24)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,25,29)
• InChIKey: GNWHFOBNDOKXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.66

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.003704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.291963
• LogD (pH = 7.4): 2.2919638
• Log P: 2.2919638
• 摩尔折射率: 131.9858 cm^3
• 极化性: 45.775093 Å^3
• 极化表面积: 76.46 Å^2