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

• ChemBase编号: 587800
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C1CC(c2c(N1C)cccc2)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C21H20N4O/c1-24-18-10-6-5-9-16(18)17(13-19(24)26)21-22-20(14-11-12-14)23-25(21)15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3
• InChIKey: RKAGJGZLVYSEPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.327549
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6115458
• LogD (pH = 7.4): 3.611561
• Log P: 3.6115613
• 摩尔折射率: 100.9561 cm^3
• 极化性: 38.666416 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: 3.19
• LOG S: -4.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3