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

• ChemBase编号: 575741
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(n2cnnc2)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H21N7O/c1-12(2)7-15(16-18-9-21-23(16)3)22-17(25)13-5-4-6-14(8-13)24-10-19-20-11-24/h4-6,8-12,15H,7H2,1-3H3,(H,22,25)
• InChIKey: MOJSWOIBRIUNBK-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]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.135951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2119524
• LogD (pH = 7.4): 1.2121272
• Log P: 1.2121294
• 摩尔折射率: 118.3823 cm^3
• 极化性: 35.863373 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: 1.04
• LOG S: -2.56
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6