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

• ChemBase编号: 406402
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2n(ccn2)C)C(C)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H21N7O/c1-12(2)24(11-15-18-9-10-22(15)3)17(25)14-7-5-13(6-8-14)16-19-21-23(4)20-16/h5-10,12H,11H2,1-4H3
• InChIKey: CEYNQKNJEMDMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5982472
• LogD (pH = 7.4): 2.1512055
• Log P: 2.1692154
• 摩尔折射率: 118.4665 cm^3
• 极化性: 35.798607 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 0.72
• LOG S: -2.29
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5