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

• ChemBase编号: 772408
• 分子式: C16H19F3N4O3
• 平均质量: 372.3422696
• 单一同位素质量: 372.14092515
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cc(=O)c(c[nH]1)OC)C)C(F)(F)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H19F3N4O3/c1-9(8-23-14(16(17,18)19)4-10(2)22-23)6-21-15(25)11-5-12(24)13(26-3)7-20-11/h4-5,7,9H,6,8H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: GKKXVIQYKCYYLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.29059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8817784
• LogD (pH = 7.4): 0.876909
• Log P: 0.88219863
• 摩尔折射率: 101.0761 cm^3
• 极化性: 32.352665 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7