6-{3-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 378605
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c18-15-4-2-1-3-14(15)12-9-10-21(11-12)17(23)8-6-13-5-7-16(22)20-19-13/h1-4,12H,5-11H2,(H,20,22)
• InChIKey: OQMWBDWNKWGZGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0902275
• LogD (pH = 7.4): 1.090236
• Log P: 1.0902488
• 摩尔折射率: 84.2003 cm^3
• 极化性: 31.974932 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 1.46
• LOG S: -4.28
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4