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

• ChemBase编号: 656874
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1c(C)cccc1)c1nn(c(=O)cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccccc1C)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H26N6O/c1-15-6-4-5-7-18(15)27-21(17-8-9-20(28)26(3)23-17)22-19(24-27)14-16-10-12-25(2)13-11-16/h4-9,16H,10-14H2,1-3H3
• InChIKey: LXBGZSJPVXWUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11033616
• LogD (pH = 7.4): 1.5795559
• Log P: 3.0987628
• 摩尔折射率: 112.5801 cm^3
• 极化性: 42.06339 Å^3
• 极化表面积: 66.62 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: 2.42
• LOG S: -4.03
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4