1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 478009
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n1(c(nc(n1)CCOC)CSc1n(cnn1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COCCc1nn(c(n1)CSc1nncn1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N6O3S/c1-21-9-17-19-16(21)26-8-15-18-14(5-6-23-2)20-22(15)11-3-4-12-13(7-11)25-10-24-12/h3-4,7,9H,5-6,8,10H2,1-2H3
• InChIKey: IXFXJAZFEHHZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3464615
• LogD (pH = 7.4): 1.3465993
• Log P: 1.3466011
• 摩尔折射率: 99.525 cm^3
• 极化性: 37.385414 Å^3
• 极化表面积: 89.11 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: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.68
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 7