4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine

• ChemBase编号: 650778
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1(c(nc(n1)CC)CSc1ccncc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1nn(c(n1)CSc1ccncc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N4O2S/c1-2-17-20-18(12-25-14-5-7-19-8-6-14)22(21-17)13-3-4-15-16(11-13)24-10-9-23-15/h3-8,11H,2,9-10,12H2,1H3
• InChIKey: FJOMMYDTUHLCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine
• IUPAC传统名: 4-({[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridine
• 别名: 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]methyl}thio)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.785875
• LogD (pH = 7.4): 2.8903112
• Log P: 2.8918653
• 摩尔折射率: 98.4917 cm^3
• 极化性: 38.012135 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5