5-chloro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 323736
• 分子式: C17H14ClFN4O2
• 平均质量: 360.7700632
• 单一同位素质量: 360.07893161
• SMILES: c1(C(=O)N(Cc2c([nH]nc2)c2ccc(cc2)F)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C17H14ClFN4O2/c1-23(17(25)11-6-14(18)16(24)20-7-11)9-12-8-21-22-15(12)10-2-4-13(19)5-3-10/h2-8H,9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: YYQHDKLJQXTSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4915242
• LogD (pH = 7.4): 1.486184
• Log P: 1.4916965
• 摩尔折射率: 93.9815 cm^3
• 极化性: 35.549583 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4