4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,6-dimethylquinoline

• ChemBase编号: 532274
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C21H22N4O/c1-12-3-6-18-15(9-12)16(10-13(2)22-18)21(26)25-8-7-19-17(11-25)20(24-23-19)14-4-5-14/h3,6,9-10,14H,4-5,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: BYUWAMBDNLHXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,6-dimethylquinoline
• IUPAC传统名: 4-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,6-dimethylquinoline
• 别名: 4-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2,6-dimethylquinoline

理论计算性质

JChem

• Acid pKa: 14.372175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.739238
• LogD (pH = 7.4): 2.744627
• Log P: 2.7446961
• 摩尔折射率: 102.072 cm^3
• 极化性: 39.219902 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2