6-{3-oxo-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 765151
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C14H18N4O2S/c19-12-5-3-10(16-17-12)4-6-13(20)18-8-1-2-11(18)14-15-7-9-21-14/h7,9,11H,1-6,8H2,(H,17,19)
• InChIKey: PJJKDZIENHBALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]propyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11697267
• LogD (pH = 7.4): 0.11714383
• Log P: 0.117158785
• 摩尔折射率: 78.3106 cm^3
• 极化性: 30.132154 Å^3
• 极化表面积: 74.66 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: 1
• Log P: -0.34
• LOG S: -3.45
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4