2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[3-(2-phenylacetamido)phenyl]acetamide

• ChemBase编号: 727459
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: n1(c(nnn1)N)CC(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)Cn1nnnc1N
• InChI: InChI=1S/C17H17N7O2/c18-17-21-22-23-24(17)11-16(26)20-14-8-4-7-13(10-14)19-15(25)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,19,25)(H,20,26)(H2,18,21,23)
• InChIKey: CTWYOSBIRORTGA-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-[3-(2-phenylacetamido)phenyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[3-(2-phenylacetamido)phenyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-{3-[(phenylacetyl)amino]phenyl}acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.1923699
• Log P: 1.1923711
• 摩尔折射率: 111.6551 cm^3
• 极化性: 35.511837 Å^3
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.946992
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1923705

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.45
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3