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

• ChemBase编号: 752238
• 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)CCn1c(ncc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)CCn1ccnc1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O2S/c1-13-19-7-9-22(13)8-5-18-20-17(6-10-26-2)21-23(18)14-3-4-15-16(11-14)25-12-24-15/h3-4,7,9,11H,5-6,8,10,12H2,1-2H3
• InChIKey: PZZSPJJAUWPGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-[2-(2-methyl-1H-imidazol-1-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): 1.7647867
• LogD (pH = 7.4): 2.6160367
• Log P: 2.8664658
• 摩尔折射率: 101.9975 cm^3
• 极化性: 39.194588 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: 2.52
• LOG S: -4.06
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7