7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 471429
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)F)N(Cc1cnccc1)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C(C)C)Cc1cccnc1)c1cnn(c1)C
• InChI: InChI=1S/C23H22FN5O/c1-15(2)29(13-16-5-4-8-25-11-16)23(30)20-10-21(17-12-26-28(3)14-17)27-22-9-18(24)6-7-19(20)22/h4-12,14-15H,13H2,1-3H3
• InChIKey: DDWQRTFSMXQSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-isopropyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-isopropyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2404149
• LogD (pH = 7.4): 3.3117044
• Log P: 3.3127143
• 摩尔折射率: 124.3582 cm^3
• 极化性: 45.01761 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5