N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 680515
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C19H19FN4O2/c1-12-8-13(2)22-18(25)17(12)19(26)23(3)10-14-9-21-24(11-14)16-6-4-15(20)5-7-16/h4-9,11H,10H2,1-3H3,(H,22,25)
• InChIKey: NRGJPYZUZZQDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6429094
• LogD (pH = 7.4): 1.6428523
• Log P: 1.6429421
• 摩尔折射率: 99.027 cm^3
• 极化性: 36.690365 Å^3
• 极化表面积: 67.23 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: 1.25
• LOG S: -2.85
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4