N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 580171
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(c2c(CNC(=O)C(Cn3ncnc3)C)cccc2)cncc1
• Canonical SMILES: CC(C(=O)NCc1ccccc1n1ccnc1)Cn1ncnc1
• InChI: InChI=1S/C16H18N6O/c1-13(9-22-12-18-10-20-22)16(23)19-8-14-4-2-3-5-15(14)21-7-6-17-11-21/h2-7,10-13H,8-9H2,1H3,(H,19,23)
• InChIKey: JHSSHAIKFFUPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.129722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40188217
• LogD (pH = 7.4): 0.8445633
• Log P: 0.8769396
• 摩尔折射率: 108.7739 cm^3
• 极化性: 33.347492 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.28
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6