1-{2-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 538680
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(n(nc1COc1ccccc1)CC)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCn1nc(nc1CCn1ccc(=O)[nH]c1=O)COc1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-2-22-15(8-10-21-11-9-16(23)19-17(21)24)18-14(20-22)12-25-13-6-4-3-5-7-13/h3-7,9,11H,2,8,10,12H2,1H3,(H,19,23,24)
• InChIKey: KNLLUQAXQMRTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7858664
• LogD (pH = 7.4): 1.7840337
• Log P: 1.7859
• 摩尔折射率: 102.9176 cm^3
• 极化性: 34.51145 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.69
• LOG S: -2.28
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 7