N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 789451
• 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)Cc1c(=O)[nH]c(=O)[nH]c1C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H20FN5O3/c1-10-15(18(27)24-19(28)23-10)8-17(26)22-11(2)16-9-21-25(12(16)3)14-6-4-5-13(20)7-14/h4-7,9,11H,8H2,1-3H3,(H,22,26)(H2,23,24,27,28)
• InChIKey: KEJWBCFYIUNSLZ-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-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8524128
• LogD (pH = 7.4): 0.8512791
• Log P: 0.85252243
• 摩尔折射率: 101.89 cm^3
• 极化性: 38.12583 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 1.75
• LOG S: -3.5
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5