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

• ChemBase编号: 751409
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1c(nn(c1CCn1c(=O)[nH]c(=O)cc1)CC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCn1nc(nc1CCn1ccc(=O)[nH]c1=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H18N6O3/c1-2-23-13(7-9-22-10-8-14(24)20-17(22)26)19-16(21-23)12-5-3-11(4-6-12)15(18)25/h3-6,8,10H,2,7,9H2,1H3,(H2,18,25)(H,20,24,26)
• InChIKey: MAEYEPPHGCDTSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9187379
• LogD (pH = 7.4): 0.91690624
• Log P: 0.91877276
• 摩尔折射率: 116.8206 cm^3
• 极化性: 35.514923 Å^3
• 极化表面积: 123.21 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 6