6-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 614176
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: N1(C(=O)C2=NN(C(=O)CC2)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C16H17FN4O3/c1-20-13(22)6-5-12(19-20)16(24)21-8-7-18-15(23)14(21)10-3-2-4-11(17)9-10/h2-4,9,14H,5-8H2,1H3,(H,18,23)
• InChIKey: DQDZQAKARIPQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[2-(3-fluorophenyl)-3-oxo-1-piperazinyl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.123295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20370327
• LogD (pH = 7.4): 0.20370257
• Log P: 0.2037033
• 摩尔折射率: 83.0834 cm^3
• 极化性: 31.434631 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.44
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2