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

• ChemBase编号: 832898
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c25-19-10-17(22-8-4-5-9-22)11-21-24(19)14-20(26)23-12-18(13-23)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,18H,4-5,8-9,12-15H2
• InChIKey: OOKWEQFLNYYLNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.564876
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6922563
• LogD (pH = 7.4): 0.69225645
• Log P: 0.69225645
• 摩尔折射率: 103.1503 cm^3
• 极化性: 38.67119 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6