3-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 816677
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C20H18N4O/c25-20-16-9-5-4-8-15(16)17(21-20)12-18-22-19(13-10-11-13)23-24(18)14-6-2-1-3-7-14/h1-9,13,17H,10-12H2,(H,21,25)
• InChIKey: IQZNCWOYICJINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-[(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroisoindol-1-one
• 别名: 3-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.338072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4664724
• LogD (pH = 7.4): 3.4664936
• Log P: 3.466494
• 摩尔折射率: 96.4563 cm^3
• 极化性: 36.613827 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4