2-[2-(3-fluorophenyl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 505869
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H18FN3O/c17-14-5-3-4-13(10-14)6-9-20-16(21)11-15(12-18-20)19-7-1-2-8-19/h3-5,10-12H,1-2,6-9H2
• InChIKey: INLRDZCPBMNKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(3-fluorophenyl)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(3-fluorophenyl)ethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1639597
• LogD (pH = 7.4): 2.1639602
• Log P: 2.1639602
• 摩尔折射率: 81.6768 cm^3
• 极化性: 29.784786 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4