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

• ChemBase编号: 611501
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H18N4O3S2/c1-11-3-8-22-14(11)23(20,21)18-6-4-17(5-7-18)12-9-13(19)16(2)15-10-12/h3,8-10H,4-7H2,1-2H3
• InChIKey: REOATIFIEHZBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74576443
• LogD (pH = 7.4): 0.74576455
• Log P: 0.74576455
• 摩尔折射率: 89.93 cm^3
• 极化性: 34.11206 Å^3
• 极化表面积: 73.29 Å^2