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

• ChemBase编号: 697409
• 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)C1CN(Cc2c(=O)c3c(oc2)ccc(c3)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H24N4O3/c1-3-24-19(21-22-20(24)26)14-5-4-8-23(10-14)11-15-12-27-17-7-6-13(2)9-16(17)18(15)25/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3,(H,22,26)
• InChIKey: OTIURKCXALHTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3025488
• LogD (pH = 7.4): 2.4080615
• Log P: 2.4794173
• 摩尔折射率: 102.583 cm^3
• 极化性: 38.944187 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: 1.43
• LOG S: -3.11
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4