1-(4-{[(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 616335
• 分子式: C10H13N5OS
• 平均质量: 251.30812
• 单一同位素质量: 251.08408106
• SMILES: n1c(nnn1CC)NCc1cc(sc1)C(=O)C
• Canonical SMILES: CCn1nnc(n1)NCc1csc(c1)C(=O)C
• InChI: InChI=1S/C10H13N5OS/c1-3-15-13-10(12-14-15)11-5-8-4-9(7(2)16)17-6-8/h4,6H,3,5H2,1-2H3,(H,11,13)
• InChIKey: MRADEZPQGXHOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2-ethyl-1,2,3,4-tetrazol-5-yl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(2-ethyl-2H-tetrazol-5-yl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 11.064878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5597373
• LogD (pH = 7.4): 1.5596492
• Log P: 1.5597385
• 摩尔折射率: 80.0188 cm^3
• 极化性: 24.05122 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5