2-methyl-5-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 327725
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N6O/c1-23-14-17(20(22-23)16-6-4-3-5-7-16)15-25-8-10-26(11-9-25)18-12-19(27)24(2)21-13-18/h3-7,12-14H,8-11,15H2,1-2H3
• InChIKey: ZKICJJFJYBCRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8206309
• LogD (pH = 7.4): 0.94216245
• Log P: 1.6348549
• 摩尔折射率: 118.8821 cm^3
• 极化性: 41.161217 Å^3
• 极化表面积: 56.97 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4