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

• ChemBase编号: 564907
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: n1(c(nc(n1)c1ccccc1)CC1NC(=O)c2c1cccc2)c1ncccc1
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H17N5O/c28-22-17-11-5-4-10-16(17)18(24-22)14-20-25-21(15-8-2-1-3-9-15)26-27(20)19-12-6-7-13-23-19/h1-13,18H,14H2,(H,24,28)
• InChIKey: WJQDSFYIOHIPFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.326701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9872124
• LogD (pH = 7.4): 3.9872441
• Log P: 3.9872444
• 摩尔折射率: 118.0004 cm^3
• 极化性: 40.60868 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4