2-phenyl-2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indene-1,3-dione

• ChemBase编号: 535042
• 分子式: C26H21N3O2
• 平均质量: 407.46384
• 单一同位素质量: 407.16337693
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(Cc1nc(n[nH]1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C1c2ccccc2C(=O)C1(Cc1[nH]nc(n1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H21N3O2/c30-24-20-13-7-8-14-21(20)25(31)26(24,19-11-5-2-6-12-19)17-23-27-22(28-29-23)16-15-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,27,28,29)
• InChIKey: ZIJHLZNCCDDPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0461235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1408186
• LogD (pH = 7.4): 5.1316094
• Log P: 5.1410356
• 摩尔折射率: 120.6647 cm^3
• 极化性: 45.30534 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6