3-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 729078
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c2nc3c([nH]c2=O)cccc3)n(nc(n1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C18H15N5O/c1-11-6-5-7-13(10-11)23-17(19-12(2)22-23)16-18(24)21-15-9-4-3-8-14(15)20-16/h3-10H,1-2H3,(H,21,24)
• InChIKey: GYAHKMHKSUMYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]-1H-quinoxalin-2-one
• 别名: 3-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.112734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4248736
• LogD (pH = 7.4): 3.4247937
• Log P: 3.4248748
• 摩尔折射率: 95.8992 cm^3
• 极化性: 34.49167 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2