methyl 3-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]propanoate

• ChemBase编号: 321102
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C12H17N3O3/c1-18-12(17)4-7-15-11(16)8-10(9-13-15)14-5-2-3-6-14/h8-9H,2-7H2,1H3
• InChIKey: XDVDRVIZYRUUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]propanoate
• IUPAC传统名: methyl 3-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]propanoate
• 别名: methyl 3-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13098681
• LogD (pH = 7.4): -0.13098603
• Log P: -0.13098602
• 摩尔折射率: 67.6459 cm^3
• 极化性: 25.03527 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5