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

• ChemBase编号: 453504
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=c1cc([nH]c2c1cccc2)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C20H16N4O/c25-18-12-17(21-16-9-5-4-8-15(16)18)20-22-19(13-10-11-13)23-24(20)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,21,25)
• InChIKey: QKBNQLBOQMTAAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.809466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.020452
• LogD (pH = 7.4): 4.004649
• Log P: 4.0206585
• 摩尔折射率: 99.7384 cm^3
• 极化性: 36.65485 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3