1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 604049
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nc(n1)CCSC)CCc1cn(nc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)CCc1cnn(c1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O2S/c1-22-11-13(10-19-22)3-6-18-20-17(7-8-26-2)21-23(18)14-4-5-15-16(9-14)25-12-24-15/h4-5,9-11H,3,6-8,12H2,1-2H3
• InChIKey: LWOVHYHJCKXXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2725317
• LogD (pH = 7.4): 3.272877
• Log P: 3.2728815
• 摩尔折射率: 113.7333 cm^3
• 极化性: 39.18794 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7