2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 657933
• 分子式: C19H14N4O3
• 平均质量: 346.33946
• 单一同位素质量: 346.10659033
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(CC(=O)Nn1cnnc1)c1ccccc1
• Canonical SMILES: O=C(CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2)Nn1cnnc1
• InChI: InChI=1S/C19H14N4O3/c24-16(22-23-11-20-21-12-23)10-19(13-6-2-1-3-7-13)17(25)14-8-4-5-9-15(14)18(19)26/h1-9,11-12H,10H2,(H,22,24)
• InChIKey: RAIMWHVWHUIRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: 2-(1,3-dioxo-2-phenylinden-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
• 别名: 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)-N-4H-1,2,4-triazol-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.835151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4203049
• LogD (pH = 7.4): 0.42034173
• Log P: 0.42034364
• 摩尔折射率: 96.8628 cm^3
• 极化性: 35.256756 Å^3
• 极化表面积: 93.95 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 4