2-methyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 600426
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cscc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C14H18N4OS/c1-16-14(19)8-13(9-15-16)18-5-3-17(4-6-18)10-12-2-7-20-11-12/h2,7-9,11H,3-6,10H2,1H3
• InChIKey: MWVMZCVZIHNJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-(3-thienylmethyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2851921
• LogD (pH = 7.4): 0.43633232
• Log P: 0.9543611
• 摩尔折射率: 82.3203 cm^3
• 极化性: 30.306288 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3