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

• ChemBase编号: 648592
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nnc([nH]1)C)C)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-10-7-11(2)9-14(8-10)5-6-15(21)17-12(3)16-18-13(4)19-20-16/h7-9,12H,5-6H2,1-4H3,(H,17,21)(H,18,19,20)
• InChIKey: RGDAPSLTKXNUBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9090163
• LogD (pH = 7.4): 1.9091457
• Log P: 1.9096859
• 摩尔折射率: 84.8131 cm^3
• 极化性: 31.562382 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5