2-methyl-5-{4-[(E)-2-phenylethenesulfonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 423162
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N1CCN(c2cc(=O)n(nc2)C)CC1)/C=C/c1ccccc1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c1-19-17(22)13-16(14-18-19)20-8-10-21(11-9-20)25(23,24)12-7-15-5-3-2-4-6-15/h2-7,12-14H,8-11H2,1H3/b12-7+
• InChIKey: AMSVRUFNRSXBMB-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(E)-2-phenylethenesulfonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(E)-2-phenylethenesulfonyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(E)-2-phenylvinyl]sulfonyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 摩尔折射率: 98.3996 cm^3
• 极化性: 37.12584 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50686544
• LogD (pH = 7.4): 0.506866
• Log P: 0.506866

Provided by Chembridge

• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.53