N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide

• ChemBase编号: 485141
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(nnc1)CCNC(=O)C(c1ccccc1)(C)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C16H22N4O/c1-4-20-12-18-19-14(20)10-11-17-15(21)16(2,3)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,21)
• InChIKey: DGLPKACHMQQFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.52094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6627809
• LogD (pH = 7.4): 1.6629407
• Log P: 1.6629428
• 摩尔折射率: 84.6153 cm^3
• 极化性: 31.712446 Å^3
• 极化表面积: 59.81 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: 1.25
• LOG S: -2.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6