2-methyl-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 821840
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1n(c(=O)ccc1c1cc(c2n(ncc2)C)ccc1)C
• Canonical SMILES: Cn1nccc1c1cccc(c1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H14N4O/c1-18-14(8-9-16-18)12-5-3-4-11(10-12)13-6-7-15(20)19(2)17-13/h3-10H,1-2H3
• InChIKey: XAKOSYTUWCHUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[3-(2-methylpyrazol-3-yl)phenyl]pyridazin-3-one
• 别名: 2-methyl-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5785255
• LogD (pH = 7.4): 1.5786437
• Log P: 1.5786452
• 摩尔折射率: 89.5172 cm^3
• 极化性: 30.003443 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.66
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2