1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 680932
• 分子式: C18H20N4S2
• 平均质量: 356.5082
• 单一同位素质量: 356.11293866
• SMILES: c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)Cc1ncsc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1cscn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4S2/c1-23-7-6-17-20-18(10-15-11-24-12-19-15)22(21-17)16-8-13-4-2-3-5-14(13)9-16/h2-5,11-12,16H,6-10H2,1H3
• InChIKey: KEBBGGLDUBNQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2049665
• LogD (pH = 7.4): 4.205399
• Log P: 4.2054048
• 摩尔折射率: 112.1875 cm^3
• 极化性: 38.039665 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6