methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 394528
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: n1(c(nnc1SC)CN(Cc1cscc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cscc1)C
• InChI: InChI=1S/C15H22N4OS2/c1-18(8-12-5-7-22-11-12)10-14-16-17-15(21-2)19(14)9-13-4-3-6-20-13/h5,7,11,13H,3-4,6,8-10H2,1-2H3
• InChIKey: LRLRJQSEROYBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6886252
• LogD (pH = 7.4): 2.3482935
• Log P: 2.3685346
• 摩尔折射率: 94.2007 cm^3
• 极化性: 35.57286 Å^3
• 极化表面积: 43.18 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: 0.42
• LOG S: -2.72
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6