2-(2,2-difluoroethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 458604
• 分子式: C10H13F2N3O
• 平均质量: 229.2265264
• 单一同位素质量: 229.10266849
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(F)F
• Canonical SMILES: FC(Cn1ncc(cc1=O)N1CCCC1)F
• InChI: InChI=1S/C10H13F2N3O/c11-9(12)7-15-10(16)5-8(6-13-15)14-3-1-2-4-14/h5-6,9H,1-4,7H2
• InChIKey: YXXBBUBBDZYLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-difluoroethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2,2-difluoroethyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-(2,2-difluoroethyl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47445953
• LogD (pH = 7.4): 0.47445962
• Log P: 0.47445962
• 摩尔折射率: 56.6532 cm^3
• 极化性: 20.12738 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3