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

• ChemBase编号: 776376
• 分子式: C13H16F3N5O3
• 平均质量: 347.2930496
• 单一同位素质量: 347.12052406
• SMILES: n1(c(nc(n1)CCOC)CCn1c(=O)[nH]c(=O)cc1)CC(F)(F)F
• Canonical SMILES: COCCc1nc(n(n1)CC(F)(F)F)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H16F3N5O3/c1-24-7-4-9-17-10(21(19-9)8-13(14,15)16)2-5-20-6-3-11(22)18-12(20)23/h3,6H,2,4-5,7-8H2,1H3,(H,18,22,23)
• InChIKey: RDWGCVUELAXDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.012108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8562176
• LogD (pH = 7.4): 0.84600663
• Log P: 0.8563974
• 摩尔折射率: 88.8098 cm^3
• 极化性: 28.171059 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.91
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 8