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

• ChemBase编号: 345044
• 分子式: C13H18N8OS
• 平均质量: 334.40002
• 单一同位素质量: 334.13242824
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C13H18N8OS/c1-9-4-5-10(20(9)2)12-16-15-11(22-12)8-14-6-7-23-13-17-18-19-21(13)3/h4-5,14H,6-8H2,1-3H3
• InChIKey: XCTUHCGCODGKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2606242
• LogD (pH = 7.4): 0.11562016
• Log P: 0.26806217
• 摩尔折射率: 113.3439 cm^3
• 极化性: 33.54752 Å^3
• 极化表面积: 99.48 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.96
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 7