5-methoxy-2-[3-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1,4-dihydropyridin-4-one

• ChemBase编号: 638182
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(n(nc1c1oc(cc1)C)Cc1cc(ccc1)C)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1nc(nn1Cc1cccc(c1)C)c1ccc(o1)C
• InChI: InChI=1S/C21H20N4O3/c1-13-5-4-6-15(9-13)12-25-21(16-10-17(26)19(27-3)11-22-16)23-20(24-25)18-8-7-14(2)28-18/h4-11H,12H2,1-3H3,(H,22,26)
• InChIKey: JBLBBDVPNSKHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[5-(5-methylfuran-2-yl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-[1-(3-methylbenzyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.079404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0825467
• LogD (pH = 7.4): 3.0816903
• Log P: 3.0825577
• 摩尔折射率: 130.1783 cm^3
• 极化性: 40.107285 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.06
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5