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

• ChemBase编号: 682976
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(n1)CCc1ccccc1)C1CCN(CC1)C)c1nn(c(=O)cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(=O)n(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-14-12-17(13-15-25)27-21(18-9-11-20(28)26(2)23-18)22-19(24-27)10-8-16-6-4-3-5-7-16/h3-7,9,11,17H,8,10,12-15H2,1-2H3
• InChIKey: RNQAYWAPWGENOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(1-methylpiperidin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridazin-3-one
• 别名: 2-methyl-6-[1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)-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): -0.4143718
• LogD (pH = 7.4): 1.3478053
• Log P: 2.5922058
• 摩尔折射率: 122.5532 cm^3
• 极化性: 41.31123 Å^3
• 极化表面积: 66.62 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: 1.69
• LOG S: -3.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5