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

• ChemBase编号: 571689
• 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(ncc2)ccc(c3)C)C1)C1CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H22N4O/c1-13-5-6-18-16(11-13)15(7-9-22-18)21(26)25-10-8-19-17(12-25)20(24-23-19)14-3-2-4-14/h5-7,9,11,14H,2-4,8,10,12H2,1H3,(H,23,24)
• InChIKey: FXYNVFCGYBDRNN-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}-6-methylquinoline
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylquinoline
• 别名: 4-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6-methylquinoline

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): 3.0563304
• LogD (pH = 7.4): 3.057875
• Log P: 3.0578947
• 摩尔折射率: 102.0815 cm^3
• 极化性: 39.299686 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: 3.0
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2