N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 761546
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: c1(nn(c(c1)C)CCNC(=O)c1c2c([nH]c(=O)c1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c1-10-8-14(17(18,19)20)23-24(10)7-6-21-16(26)12-9-15(25)22-13-5-3-2-4-11(12)13/h2-5,8-9H,6-7H2,1H3,(H,21,26)(H,22,25)
• InChIKey: QMAHEOMWECVPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.132456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1978002
• LogD (pH = 7.4): 2.1978033
• Log P: 2.197804
• 摩尔折射率: 101.7411 cm^3
• 极化性: 32.236977 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.37
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5