[(5-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}furan-2-yl)methyl]dimethylamine

• ChemBase编号: 728853
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(n(nc(n1)CCSC)Cc1ccccc1)c1oc(cc1)CN(C)C
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(o1)CN(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-22(2)14-16-9-10-17(24-16)19-20-18(11-12-25-3)21-23(19)13-15-7-5-4-6-8-15/h4-10H,11-14H2,1-3H3
• InChIKey: XMCCXSMPJQKXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}furan-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}furan-2-yl)methyl]dimethylamine
• 别名: 1-(5-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-furyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95632446
• LogD (pH = 7.4): 2.7430823
• Log P: 3.7975085
• 摩尔折射率: 126.3664 cm^3
• 极化性: 40.31582 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.38
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8