N,N-dimethyl-3-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 452323
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(nc(n1)CC(C)C)CCC(=O)N(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCC(=O)N(C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)11-16-19-17(9-10-18(23)21(4)5)22(20-16)15-8-6-7-14(3)12-15/h6-8,12-13H,9-11H2,1-5H3
• InChIKey: JHEYVKHRUIASOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
• 别名: 3-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3961515
• LogD (pH = 7.4): 3.396179
• Log P: 3.3961792
• 摩尔折射率: 93.9855 cm^3
• 极化性: 35.991043 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6