4-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,5-trimethylpyrrolidin-2-one

• ChemBase编号: 327279
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(C2C(N(C(=O)C2)C)(C)C)n(nc(n1)Cn1ncnc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(N1C)(C)C)c1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H23N7O/c1-19(2)15(9-17(27)24(19)3)18-22-16(11-25-13-20-12-21-25)23-26(18)10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3
• InChIKey: CWWNDTJFESCXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,5-trimethylpyrrolidin-2-one
• IUPAC传统名: 4-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one
• 别名: 4-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,5-trimethylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2242142
• LogD (pH = 7.4): 1.2244387
• Log P: 1.2244415
• 摩尔折射率: 125.0434 cm^3
• 极化性: 38.277256 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.5
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5