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

• ChemBase编号: 523323
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)16-10-18(25)24(21-11-16)13-19(26)23-9-5-7-17(12-23)27-14-15-6-3-4-8-20-15/h3-4,6,8,10-11,17H,5,7,9,12-14H2,1-2H3
• InChIKey: OZYKUXXPUGVKGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59089
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28055868
• LogD (pH = 7.4): -0.27252266
• Log P: -0.27241915
• 摩尔折射率: 102.4402 cm^3
• 极化性: 38.516666 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -1.02
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6