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

• ChemBase编号: 439286
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC(C(C)(C)C)Cn1ccnc1
• InChI: InChI=1S/C18H23N7O/c1-18(2,3)16(11-24-9-8-19-12-24)21-17(26)15-6-4-14(5-7-15)10-25-13-20-22-23-25/h4-9,12-13,16H,10-11H2,1-3H3,(H,21,26)
• InChIKey: ZERXSFVCXXIBKC-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]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.092306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.209052
• LogD (pH = 7.4): 1.6734233
• Log P: 1.7404991
• 摩尔折射率: 111.8753 cm^3
• 极化性: 37.053776 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7