4-(azocane-1-carbonyl)-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 816976
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCCCCCC2)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCCCCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H26N4O/c1-16-9-8-10-18-19(22(27)26-11-6-4-3-5-7-12-26)13-20(24-21(16)18)17-14-23-25(2)15-17/h8-10,13-15H,3-7,11-12H2,1-2H3
• InChIKey: FMIIUFJFTNBUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocane-1-carbonyl)-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(azocane-1-carbonyl)-8-methyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-(azocan-1-ylcarbonyl)-8-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1426826
• LogD (pH = 7.4): 4.1427526
• Log P: 4.1427536
• 摩尔折射率: 118.9039 cm^3
• 极化性: 43.288227 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 4.1
• LOG S: -5.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2