4-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 612924
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)C1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: CN1C(=O)CC(c2c1cccc2)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O/c1-24-19-9-5-4-8-17(19)18(12-20(24)26)21-22-13-23-25(21)16-10-14-6-2-3-7-15(14)11-16/h2-9,13,16,18H,10-12H2,1H3
• InChIKey: IUWKUJCHZVSBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.340744
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7771556
• LogD (pH = 7.4): 2.7772152
• Log P: 2.777216
• 摩尔折射率: 111.8216 cm^3
• 极化性: 37.827774 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2