2-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 506369
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1n(nc(n1)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(n1)CN1C(=O)c2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C18H14N4O2/c1-12-19-16(22(20-12)13-7-3-2-4-8-13)11-21-17(23)14-9-5-6-10-15(14)18(21)24/h2-10H,11H2,1H3
• InChIKey: UJXGOUMPGJQJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]isoindole-1,3-dione
• 别名: 2-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.512666
• LogD (pH = 7.4): 2.5126812
• Log P: 2.5126815
• 摩尔折射率: 90.3113 cm^3
• 极化性: 33.518288 Å^3
• 极化表面积: 68.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.17
• 极化表面积: 68.09 Å^2