2-methyl-5-(4-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 363251
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CSc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CSc1ccccc1C
• InChI: InChI=1S/C18H22N4O2S/c1-14-5-3-4-6-16(14)25-13-18(24)22-9-7-21(8-10-22)15-11-17(23)20(2)19-12-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: OFZOBNFJJUDLOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.821812
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1812189
• LogD (pH = 7.4): 1.1812198
• Log P: 1.1812198
• 摩尔折射率: 102.3197 cm^3
• 极化性: 37.98636 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.59
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4