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

• ChemBase编号: 600519
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C1)C1CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C22H24N4O/c1-13-6-7-19-16(10-13)17(11-14(2)23-19)22(27)26-9-8-20-18(12-26)21(25-24-20)15-4-3-5-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: YTIQCPCSTIWZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,6-dimethylquinoline
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,6-dimethylquinoline
• 别名: 4-[(3-cyclobutyl-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: 14.372432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1838064
• LogD (pH = 7.4): 3.1891956
• Log P: 3.1892648
• 摩尔折射率: 106.673 cm^3
• 极化性: 41.06423 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: 3.5
• LOG S: -4.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2