4-ethyl-1-methyl-3-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 860201
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(=O)c3c(oc2)ccc(c3)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C21H26N4O3/c1-4-25-20(22-23(3)21(25)27)15-7-9-24(10-8-15)12-16-13-28-18-6-5-14(2)11-17(18)19(16)26/h5-6,11,13,15H,4,7-10,12H2,1-3H3
• InChIKey: NWBMKQFWKZPCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59719604
• LogD (pH = 7.4): 2.21663
• Log P: 2.547186
• 摩尔折射率: 107.6337 cm^3
• 极化性: 40.781948 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 1.11
• LOG S: -2.94
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 4