1-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indole

• ChemBase编号: 687880
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)C(=O)N1c2c(CC1)cccc2
• Canonical SMILES: CC(c1nn(c(n1)C(=O)N1CCc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O/c1-14(2)18-21-19(24(22-18)16-9-4-3-5-10-16)20(25)23-13-12-15-8-6-7-11-17(15)23/h3-11,14H,12-13H2,1-2H3
• InChIKey: ALIXKBNSUNVMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indole
• IUPAC传统名: 1-(5-isopropyl-2-phenyl-1,2,4-triazole-3-carbonyl)-2,3-dihydroindole
• 别名: 1-[(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)carbonyl]indoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3490615
• LogD (pH = 7.4): 4.3490615
• Log P: 4.3490615
• 摩尔折射率: 98.8558 cm^3
• 极化性: 37.54829 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3