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

• ChemBase编号: 555201
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: n1(c(nnc1SC)CN(Cc1sccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccs1)C
• InChI: InChI=1S/C15H22N4OS2/c1-18(10-13-6-4-8-22-13)11-14-16-17-15(21-2)19(14)9-12-5-3-7-20-12/h4,6,8,12H,3,5,7,9-11H2,1-2H3
• InChIKey: DNQANWYXIIXIIC-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-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})(thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6480845
• LogD (pH = 7.4): 2.4686463
• Log P: 2.5009742
• 摩尔折射率: 93.9848 cm^3
• 极化性: 35.575455 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: -2.89
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6