2-[3-(2-methoxyphenoxymethyl)-5-[2-(methylsulfanyl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 734613
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(nc(nn1CCO)COc1c(OC)cccc1)c1cnc(nc1)SC
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1)SC)COc1ccccc1OC
• InChI: InChI=1S/C17H19N5O3S/c1-24-13-5-3-4-6-14(13)25-11-15-20-16(22(21-15)7-8-23)12-9-18-17(26-2)19-10-12/h3-6,9-10,23H,7-8,11H2,1-2H3
• InChIKey: WSNOACKISNAYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenoxymethyl)-5-[2-(methylsulfanyl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(2-methoxyphenoxymethyl)-5-[2-(methylsulfanyl)pyrimidin-5-yl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-[(2-methoxyphenoxy)methyl]-5-[2-(methylthio)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.380147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1476161
• LogD (pH = 7.4): 2.1476262
• Log P: 2.1476264
• 摩尔折射率: 121.9483 cm^3
• 极化性: 38.535892 Å^3
• 极化表面积: 95.18 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 8