4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 775776
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)ccc(c2)F)N1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)c1cc(nc2c1cc(F)cc2)c1cnn(c1)C
• InChI: InChI=1S/C21H24FN5O/c1-14-12-25(2)7-4-8-27(14)21(28)18-10-20(15-11-23-26(3)13-15)24-19-6-5-16(22)9-17(18)19/h5-6,9-11,13-14H,4,7-8,12H2,1-3H3
• InChIKey: JCBQSLWWHYLVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-6-fluoro-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Log P: 2.356185
• 摩尔折射率: 118.0694 cm^3
• 极化性: 42.644695 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32236806
• LogD (pH = 7.4): 1.4511989

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0