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

• ChemBase编号: 726871
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(ncnn1C)C(NC(=O)c1ccc(n2nnnc2)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C16H20N8O/c1-11(2)8-14(15-17-9-19-23(15)3)20-16(25)12-4-6-13(7-5-12)24-10-18-21-22-24/h4-7,9-11,14H,8H2,1-3H3,(H,20,25)
• InChIKey: VBNQUTVLXRDSEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4467996
• LogD (pH = 7.4): 1.4468404
• Log P: 1.4468409
• 摩尔折射率: 107.1526 cm^3
• 极化性: 35.009293 Å^3
• 极化表面积: 103.41 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: 1
• Log P: 1.82
• LOG S: -3.24
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6