methyl[3-(methylsulfanyl)butyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 850074
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: n1n[nH]c(n1)c1cc(CN(CCC(SC)C)C)ccc1
• Canonical SMILES: CSC(CCN(Cc1cccc(c1)c1nnn[nH]1)C)C
• InChI: InChI=1S/C14H21N5S/c1-11(20-3)7-8-19(2)10-12-5-4-6-13(9-12)14-15-17-18-16-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,15,16,17,18)
• InChIKey: IYZBIYLOQGWPQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2429357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4811602
• LogD (pH = 7.4): 0.5133063
• Log P: 0.5069343
• 摩尔折射率: 98.2682 cm^3
• 极化性: 33.14195 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.77
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7