2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-N-methylacetamide

• ChemBase编号: 364747
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: n1(c(nnn1)N)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Cn1nnnc1N
• InChI: InChI=1S/C13H16N6O/c1-18(12(20)8-19-13(14)15-16-17-19)11-6-9-4-2-3-5-10(9)7-11/h2-5,11H,6-8H2,1H3,(H2,14,15,17)
• InChIKey: WDGWGWOGWBXXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-N-methylacetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43921793
• LogD (pH = 7.4): 0.43921846
• Log P: 0.4392185
• 摩尔折射率: 87.7559 cm^3
• 极化性: 27.680021 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.66
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3