N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 374403
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nnnc1C)c1cc(C(=O)NC(Cn2cncc2)C(C)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-13-21-22-23-25(13)15-7-5-6-14(10-15)17(26)20-16(18(2,3)4)11-24-9-8-19-12-24/h5-10,12,16H,11H2,1-4H3,(H,20,26)
• InChIKey: FVVTVPGUTUBYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.1496725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2656019
• LogD (pH = 7.4): 1.7299733
• Log P: 1.7970493
• 摩尔折射率: 101.1617 cm^3
• 极化性: 37.717228 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6