N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 398239
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H20N8O/c1-12(2)24-11-17-19-15(24)9-22(3)16(25)14-6-4-13(5-7-14)8-23-10-18-20-21-23/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: ORTHGWNSZUIUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09084172
• LogD (pH = 7.4): 0.09095276
• Log P: 0.09095418
• 摩尔折射率: 108.1937 cm^3
• 极化性: 34.288273 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.8
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6