N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 602789
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: n1(nc(c(c1C)CNC(=O)c1cc(=O)cc(o1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1oc(C)cc(=O)c1)C
• InChI: InChI=1S/C19H18FN3O3/c1-11-8-16(24)9-18(26-11)19(25)21-10-17-12(2)22-23(13(17)3)15-6-4-14(20)5-7-15/h4-9H,10H2,1-3H3,(H,21,25)
• InChIKey: CDFNFMHIUROQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.12071
• LogD (pH = 7.4): 2.1215258
• Log P: 2.1215372
• 摩尔折射率: 98.7107 cm^3
• 极化性: 36.104282 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4