4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 419550
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-24(2)9-6-10-26(15)21(27)18-11-20(16-12-22-25(3)14-16)23-19-8-5-4-7-17(18)19/h4-5,7-8,11-12,14-15H,6,9-10,13H2,1-3H3
• InChIKey: WHZQGVOMOIOJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46715835
• LogD (pH = 7.4): 1.3063687
• Log P: 2.213483
• 摩尔折射率: 117.853 cm^3
• 极化性: 43.042755 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2