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

• ChemBase编号: 816872
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1C1OCCC1)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)C1CCCO1)N1CCCC1
• InChI: InChI=1S/C15H19N5O3/c21-14-8-11(19-5-1-2-6-19)9-16-20(14)10-13-17-15(23-18-13)12-4-3-7-22-12/h8-9,12H,1-7,10H2
• InChIKey: IYMDRJXSPRZUBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7047938
• LogD (pH = 7.4): 0.70479435
• Log P: 0.70479435
• 摩尔折射率: 85.0126 cm^3
• 极化性: 30.822365 Å^3
• 极化表面积: 84.06 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: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.12
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4