{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 766409
• 分子式: C15H18N6S2
• 平均质量: 346.47362
• 单一同位素质量: 346.10343661
• SMILES: c1(n(nnn1)C)SCCNCc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCCSc1nnnn1C
• InChI: InChI=1S/C15H18N6S2/c1-11-5-3-4-6-13(11)14-17-10-12(23-14)9-16-7-8-22-15-18-19-20-21(15)2/h3-6,10,16H,7-9H2,1-2H3
• InChIKey: XXBWRFVGRJFFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3550599
• LogD (pH = 7.4): 2.053165
• Log P: 3.094987
• 摩尔折射率: 118.4423 cm^3
• 极化性: 36.691624 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.4
• LOG S: -2.77
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7