N-butyl-N-methyl-2-[1-(3-methylphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 633860
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1cc(ccc1)C)CC(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)Cn1c(nn(c1=O)c1cccc(c1)C)c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-4-5-14-24(3)20(27)16-25-21(18-11-7-6-8-12-18)23-26(22(25)28)19-13-9-10-17(2)15-19/h6-13,15H,4-5,14,16H2,1-3H3
• InChIKey: SQZSRCRXXBHBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-2-[1-(3-methylphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-butyl-N-methyl-2-[1-(3-methylphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-butyl-N-methyl-2-[1-(3-methylphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.209779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.35534
• LogD (pH = 7.4): 4.35534
• Log P: 4.35534
• 摩尔折射率: 110.0221 cm^3
• 极化性: 41.774105 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7