3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 500655
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c1(c2nc3c([nH]c2=O)cccc3)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H15N5O/c25-19-16(20-14-8-4-5-9-15(14)21-19)18-22-17(12-10-11-12)23-24(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,25)
• InChIKey: XXGJNXUYGIFLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-1H-quinoxalin-2-one
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.112714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6402638
• LogD (pH = 7.4): 3.640184
• Log P: 3.640265
• 摩尔折射率: 98.2572 cm^3
• 极化性: 35.68151 Å^3
• 极化表面积: 72.17 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3