2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 862273
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1c1ccccc1)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C17H17N5O2/c23-16-10-14(21-8-4-5-9-21)11-18-22(16)12-15-19-17(24-20-15)13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9,12H2
• InChIKey: FCHHHDSZODHSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2279174
• LogD (pH = 7.4): 2.2279186
• Log P: 2.2279186
• 摩尔折射率: 101.9338 cm^3
• 极化性: 33.675236 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.99
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4