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

• ChemBase编号: 444790
• 分子式: C18H16ClFN4O2
• 平均质量: 374.7966432
• 单一同位素质量: 374.09458167
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(c(=O)[nH]c1)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H16ClFN4O2/c1-10(23-17(25)12-6-16(19)18(26)21-8-12)15-9-22-24(11(15)2)14-5-3-4-13(20)7-14/h3-10H,1-2H3,(H,21,26)(H,23,25)
• InChIKey: HRRSJHLOQHDWSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.098401
• LogD (pH = 7.4): 2.0930898
• Log P: 2.0985649
• 摩尔折射率: 98.3139 cm^3
• 极化性: 36.664505 Å^3
• 极化表面积: 76.02 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: 1.1
• LOG S: -2.87
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4