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

• ChemBase编号: 537883
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H18FN5O3/c1-22(17(26)7-9-23-8-6-16(25)21-18(23)27)11-13-10-20-24(12-13)15-4-2-14(19)3-5-15/h2-6,8,10,12H,7,9,11H2,1H3,(H,21,25,27)
• InChIKey: WBUWCWKJCCTOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6767294
• LogD (pH = 7.4): 0.67492247
• Log P: 0.6767842
• 摩尔折射率: 96.4563 cm^3
• 极化性: 36.36938 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.11
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 6