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

• ChemBase编号: 423102
• 分子式: C18H17F2N5O3
• 平均质量: 389.3560864
• 单一同位素质量: 389.12994587
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(=O)[nH]c(=O)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H17F2N5O3/c1-10(22-17(27)9-24-6-5-16(26)23-18(24)28)13-8-21-25(11(13)2)15-4-3-12(19)7-14(15)20/h3-8,10H,9H2,1-2H3,(H,22,27)(H,23,26,28)
• InChIKey: ILQAWVUXKDPQEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97482073
• LogD (pH = 7.4): 0.9730025
• Log P: 0.9749337
• 摩尔折射率: 96.6451 cm^3
• 极化性: 36.063618 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: 0.93
• LOG S: -2.83
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5