({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 336795
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(o1)Sc1nncn1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H24N4OS2/c1-4-11-23(12-15-5-8-17(25-3)9-6-15)13-16-7-10-18(24-16)26-19-21-20-14-22(19)2/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: PQQLZZOKEULVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-[4-(methylthio)benzyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5792067
• LogD (pH = 7.4): 3.349889
• Log P: 4.313955
• 摩尔折射率: 113.1141 cm^3
• 极化性: 42.75949 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.25
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9