1-{1-[1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 331239
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(nn1CCc1ccccc1)Cn1ncnc1)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1nc(nn1CCc1ccccc1)Cn1cncn1)C
• InChI: InChI=1S/C19H23N7O/c1-15(25-10-5-8-18(25)27)19-22-17(12-24-14-20-13-21-24)23-26(19)11-9-16-6-3-2-4-7-16/h2-4,6-7,13-15H,5,8-12H2,1H3
• InChIKey: RRUYTKTYVPKXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(2-phenylethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{1-[1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5731322
• LogD (pH = 7.4): 1.5733502
• Log P: 1.573353
• 摩尔折射率: 125.234 cm^3
• 极化性: 38.20233 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7