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

• ChemBase编号: 355320
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nn1CCCC)c1ccncc1)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CCCCn1nc(nc1Cn1nc(C)c(cc1=O)C)c1ccncc1
• InChI: InChI=1S/C18H22N6O/c1-4-5-10-23-16(12-24-17(25)11-13(2)14(3)21-24)20-18(22-23)15-6-8-19-9-7-15/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: HBNHVVUFFCFPEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3785136
• LogD (pH = 7.4): 2.379675
• Log P: 2.3796897
• 摩尔折射率: 118.8361 cm^3
• 极化性: 36.773483 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6