N-{1-[3-methyl-1-(naphthalen-2-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide

• ChemBase编号: 599599
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(nc(n1)C)c1cc2c(cc1)cccc2)CC(NC(=O)C)C
• Canonical SMILES: CC(Cc1nc(nn1c1ccc2c(c1)cccc2)C)NC(=O)C
• InChI: InChI=1S/C18H20N4O/c1-12(19-14(3)23)10-18-20-13(2)21-22(18)17-9-8-15-6-4-5-7-16(15)11-17/h4-9,11-12H,10H2,1-3H3,(H,19,23)
• InChIKey: ORISKCIUHIOGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-methyl-1-(naphthalen-2-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide
• IUPAC传统名: N-{1-[5-methyl-2-(naphthalen-2-yl)-1,2,4-triazol-3-yl]propan-2-yl}acetamide
• 别名: N-{1-methyl-2-[3-methyl-1-(2-naphthyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.642965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.614701
• LogD (pH = 7.4): 2.6147332
• Log P: 2.6147337
• 摩尔折射率: 91.0308 cm^3
• 极化性: 36.233345 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4