2-{2-methyl-1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]butyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 400904
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1nc(n[nH]1)CCc1ccccc1)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-3-16(2)21(27-15-18-11-7-8-12-19(18)23(27)28)22-24-20(25-26-22)14-13-17-9-5-4-6-10-17/h4-12,16,21H,3,13-15H2,1-2H3,(H,24,25,26)
• InChIKey: HBTBWAINKLQAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]butyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{2-methyl-1-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]butyl}-3H-isoindol-1-one
• 别名: 2-{2-methyl-1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]butyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 8.145997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.092439
• LogD (pH = 7.4): 5.0239286
• Log P: 5.0934315
• 摩尔折射率: 112.3233 cm^3
• 极化性: 42.117516 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7