N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 678532
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(=O)[nH]c(=O)c(c1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H20FN5O3/c1-11-9-24(19(28)23-18(11)27)10-17(26)22-12(2)16-8-21-25(13(16)3)15-6-4-5-14(20)7-15/h4-9,12H,10H2,1-3H3,(H,22,26)(H,23,27,28)
• InChIKey: GDPSCIFUVPZOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2276747
• LogD (pH = 7.4): 1.2267069
• Log P: 1.2277822
• 摩尔折射率: 100.7858 cm^3
• 极化性: 38.12583 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.93
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5