2-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 399405
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H21FN4O3/c20-16-5-1-2-6-17(16)27-15-11-23(12-15)19(26)13-24-18(25)9-14(10-21-24)22-7-3-4-8-22/h1-2,5-6,9-10,15H,3-4,7-8,11-13H2
• InChIKey: ZPOKKODHXPDOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.564511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80151033
• LogD (pH = 7.4): 0.8015104
• Log P: 0.8015104
• 摩尔折射率: 98.2628 cm^3
• 极化性: 36.548653 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5