N-[1-(cyclohex-1-en-1-yl)ethyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 832392
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(C1=CCCCC1)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-16(19-11-7-4-8-12-19)22-20(26)15-25-21(27)24(17(2)23-25)14-13-18-9-5-3-6-10-18/h3,5-6,9-11,16H,4,7-8,12-15H2,1-2H3,(H,22,26)
• InChIKey: MXUHYQRJEGSDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.120146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9985774
• LogD (pH = 7.4): 2.9985774
• Log P: 2.9985774
• 摩尔折射率: 106.0669 cm^3
• 极化性: 40.532482 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7