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

• ChemBase编号: 782781
• 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)CC(=O)NCCCC)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-3-15-23-20(27)17-26-22(28)25(16-14-18-10-6-4-7-11-18)21(24-26)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,23,27)
• InChIKey: GVIOFPKPLOCNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9734182
• LogD (pH = 7.4): 3.9734182
• Log P: 3.9734182
• 摩尔折射率: 109.6742 cm^3
• 极化性: 41.87304 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.0
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 9