N'-[2-(methylsulfanyl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanediamide

• ChemBase编号: 853463
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(nnn[nH]1)C(NC(=O)CCC(=O)Nc1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H18N6O2S/c1-9(14-17-19-20-18-14)15-12(21)7-8-13(22)16-10-5-3-4-6-11(10)23-2/h3-6,9H,7-8H2,1-2H3,(H,15,21)(H,16,22)(H,17,18,19,20)
• InChIKey: AKHVAYYFNMZGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(methylsulfanyl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanediamide
• IUPAC传统名: N'-[2-(methylsulfanyl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]succinamide
• 别名: N-[2-(methylthio)phenyl]-N'-[1-(1H-tetrazol-5-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 4.0463123
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5365881
• LogD (pH = 7.4): -0.9011767
• Log P: 0.7029632
• 摩尔折射率: 91.9862 cm^3
• 极化性: 33.38998 Å^3
• 极化表面积: 112.66 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: 3
• Log P: -0.18
• LOG S: -2.79
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 7