6-methyl-2-{[3-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 593265
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(nn1Cc1cc(ccc1)C)c1oc(cc1)C)Cn1nc(ccc1=O)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1Cn1nc(C)ccc1=O)c1ccc(o1)C
• InChI: InChI=1S/C21H21N5O2/c1-14-5-4-6-17(11-14)12-25-19(13-26-20(27)10-7-15(2)23-26)22-21(24-25)18-9-8-16(3)28-18/h4-11H,12-13H2,1-3H3
• InChIKey: WZIXGOUSHJTVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-{[5-(5-methylfuran-2-yl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 6-methyl-2-{[1-(3-methylbenzyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.439295
• LogD (pH = 7.4): 3.4393044
• Log P: 3.4393046
• 摩尔折射率: 129.9567 cm^3
• 极化性: 40.306866 Å^3
• 极化表面积: 76.52 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: 0
• Log P: 2.29
• LOG S: -3.89
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5