2-[1-(2,3-dimethylphenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 589426
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1n(cnn1)C)c1c(c(ccc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1nncn1C)c1cccc(c1C)C
• InChI: InChI=1S/C17H21N7O/c1-11-5-4-6-13(12(11)2)24-16(20-15(22-24)9-14(18)25)7-8-17-21-19-10-23(17)3/h4-6,10H,7-9H2,1-3H3,(H2,18,25)
• InChIKey: YRRGYQPVNDZLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethylphenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dimethylphenyl)-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dimethylphenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.636043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.215324
• LogD (pH = 7.4): 1.2162833
• Log P: 1.2162956
• 摩尔折射率: 97.7236 cm^3
• 极化性: 35.768032 Å^3
• 极化表面积: 104.51 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: 0.92
• LOG S: -2.46
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6