5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

• ChemBase编号: 573926
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCCO2)cc1)c1ncc(nc1)O
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc(cn1)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H17N5O3S/c1-26-7-4-15-20-17(12-9-19-16(23)10-18-12)22(21-15)11-2-3-13-14(8-11)25-6-5-24-13/h2-3,8-10H,4-7H2,1H3,(H,19,23)
• InChIKey: KEINLDAFSCTVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]pyrazin-2-ol
• 别名: 5-{1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 10.758375
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5608456
• LogD (pH = 7.4): 2.5606632
• Log P: 2.5608485
• 摩尔折射率: 108.967 cm^3
• 极化性: 38.449295 Å^3
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 5