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

• ChemBase编号: 428483
• 分子式: C17H17FN6O3
• 平均质量: 372.3536832
• 单一同位素质量: 372.13461665
• SMILES: n1c(nn(c1CCn1c(=O)[nH]c(=O)cc1)Cc1ccc(F)cc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O3/c18-12-3-1-11(2-4-12)10-24-15(20-14(22-24)9-13(19)25)5-7-23-8-6-16(26)21-17(23)27/h1-4,6,8H,5,7,9-10H2,(H2,19,25)(H,21,26,27)
• InChIKey: LFZSHQZSFQOWBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8612867
• LogD (pH = 7.4): 0.8594672
• Log P: 0.8613338
• 摩尔折射率: 105.2022 cm^3
• 极化性: 34.826603 Å^3
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.41
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 7