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

• ChemBase编号: 554967
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nnc1)CCNC(=O)CC(c1ccc(cc1)C)c1ccccc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-3-26-16-24-25-21(26)13-14-23-22(27)15-20(18-7-5-4-6-8-18)19-11-9-17(2)10-12-19/h4-12,16,20H,3,13-15H2,1-2H3,(H,23,27)
• InChIKey: SFUGNASIMSYCCE-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]-3-(4-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.761601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9425933
• LogD (pH = 7.4): 2.9427533
• Log P: 2.9427552
• 摩尔折射率: 109.8256 cm^3
• 极化性: 41.23748 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8