7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 384517
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(c2nc3c(c(C(=O)NC(C(F)(F)F)C)c2)ccc(c3)C)cn(nc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)NC(C(F)(F)F)C)c1cnn(c1)C
• InChI: InChI=1S/C18H17F3N4O/c1-10-4-5-13-14(17(26)23-11(2)18(19,20)21)7-15(24-16(13)6-10)12-8-22-25(3)9-12/h4-9,11H,1-3H3,(H,23,26)
• InChIKey: QXHLTHFORWSUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-methyl-2-(1-methylpyrazol-4-yl)-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• 别名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(2,2,2-trifluoro-1-methylethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.237017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5511198
• LogD (pH = 7.4): 3.5512435
• Log P: 3.5512452
• 摩尔折射率: 102.5321 cm^3
• 极化性: 35.711742 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3