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

• ChemBase编号: 464652
• 分子式: C11H22N6OS
• 平均质量: 286.39698
• 单一同位素质量: 286.15758035
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C11H22N6OS/c1-9(2)16(3)7-10-13-14-15-17(10)8-11(18)12-5-6-19-4/h9H,5-8H2,1-4H3,(H,12,18)
• InChIKey: AKILWQITBDUWEM-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-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.223963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2272552
• LogD (pH = 7.4): -0.22561169
• Log P: -0.1722562
• 摩尔折射率: 90.5011 cm^3
• 极化性: 29.63866 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: 0.25
• LOG S: -1.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6