2-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 716148
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1c(=O)n(ncc1N1CCCC1)CC1OCCC1
• Canonical SMILES: O=c1cc(cnn1CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C13H19N3O2/c17-13-8-11(15-5-1-2-6-15)9-14-16(13)10-12-4-3-7-18-12/h8-9,12H,1-7,10H2
• InChIKey: RHQBATAGSZWPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 5-pyrrolidin-1-yl-2-(tetrahydrofuran-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4267121
• LogD (pH = 7.4): 0.4267129
• Log P: 0.4267129
• 摩尔折射率: 70.3475 cm^3
• 极化性: 26.034 Å^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.16