5,6-dimethyl-2-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 678865
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14-10-18(24)23(21-15(14)2)12-19(25)22-9-5-7-17(11-22)26-13-16-6-3-4-8-20-16/h3-4,6,8,10,17H,5,7,9,11-13H2,1-2H3
• InChIKey: FYGOYQOSWGFJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43944395
• LogD (pH = 7.4): 0.44747987
• Log P: 0.44758338
• 摩尔折射率: 97.5796 cm^3
• 极化性: 37.367702 Å^3
• 极化表面积: 75.1 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: -0.1
• LOG S: -1.72
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5