2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 443844
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C16H24N6OS/c1-12(2)21(3)10-15-18-19-20-22(15)11-16(23)17-9-13-5-7-14(24-4)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,17,23)
• InChIKey: WAPPQFHZUFLPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.988815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33306605
• LogD (pH = 7.4): 1.3347094
• Log P: 1.3880649
• 摩尔折射率: 110.7467 cm^3
• 极化性: 37.339302 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6