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

• ChemBase编号: 583384
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C13H17N5O2S/c1-21-9-11-15-12(20-16-11)8-18-13(19)6-10(7-14-18)17-4-2-3-5-17/h6-7H,2-5,8-9H2,1H3
• InChIKey: IPLTUWQSFYPZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9363037
• LogD (pH = 7.4): 0.9363038
• Log P: 0.9363038
• 摩尔折射率: 83.7531 cm^3
• 极化性: 30.20776 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.81
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5