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

• ChemBase编号: 755672
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(C1=CCCCC1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(18-11-7-4-8-12-18)21-19(25)14-24-20(26)23(16(2)22-24)13-17-9-5-3-6-10-17/h3,5-6,9-11,15H,4,7-8,12-14H2,1-2H3,(H,21,25)
• InChIKey: JIEOBDSGTZCHKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.130035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.709916
• LogD (pH = 7.4): 2.709916
• Log P: 2.709916
• 摩尔折射率: 101.3119 cm^3
• 极化性: 38.689884 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6