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

• ChemBase编号: 505818
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cc(=O)[nH]c(c1)CC)C)C(F)(F)F
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C17H21F3N4O2/c1-4-13-6-12(7-15(25)22-13)16(26)21-8-10(2)9-24-14(17(18,19)20)5-11(3)23-24/h5-7,10H,4,8-9H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: MICMKBJRCCGMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2909732
• LogD (pH = 7.4): 1.2912123
• Log P: 1.2913283
• 摩尔折射率: 103.8234 cm^3
• 极化性: 33.39326 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7