4-ethyl-3-{1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 618892
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc3oc(=O)cc(c3cc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H24N4O3/c1-3-24-19(21-22-20(24)26)15-6-8-23(9-7-15)12-14-4-5-16-13(2)10-18(25)27-17(16)11-14/h4-5,10-11,15H,3,6-9,12H2,1-2H3,(H,22,26)
• InChIKey: KOJVDMKQZSBJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(4-methyl-2-oxochromen-7-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.520341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56735855
• LogD (pH = 7.4): 1.175642
• Log P: 2.2152889
• 摩尔折射率: 102.9224 cm^3
• 极化性: 39.1027 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4