2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 741975
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n1(c(nnn1)N)CC(=O)NCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(Cn1nnnc1N)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C14H18N8O/c1-8-3-4-10-13(9(8)2)18-11(17-10)5-6-16-12(23)7-22-14(15)19-20-21-22/h3-4H,5-7H2,1-2H3,(H,16,23)(H,17,18)(H2,15,19,21)
• InChIKey: UVABSDJLLZHOLK-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-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.58028
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19544937
• LogD (pH = 7.4): 0.42948544
• Log P: 0.4505058
• 摩尔折射率: 98.1437 cm^3
• 极化性: 32.5547 Å^3
• 极化表面积: 127.4 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: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.87
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 5