2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase编号: 330790
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCCOc1cccnc1
• InChI: InChI=1S/C17H21N5O3/c23-16(19-6-9-25-15-4-3-5-18-12-15)13-22-17(24)10-14(11-20-22)21-7-1-2-8-21/h3-5,10-12H,1-2,6-9,13H2,(H,19,23)
• InChIKey: GGBRHUNGHJOUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-[2-(3-pyridinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.861555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7400647
• LogD (pH = 7.4): -0.6717458
• Log P: -0.6707822
• 摩尔折射率: 93.2916 cm^3
• 极化性: 34.839863 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7