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

• ChemBase编号: 393780
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H26N6O2/c1-21(2)16-12-17(25)24(20-13-16)14-18(26)23-10-4-3-6-15(23)7-11-22-9-5-8-19-22/h5,8-9,12-13,15H,3-4,6-7,10-11,14H2,1-2H3
• InChIKey: MNRWVIKFFKYIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.582738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07974308
• LogD (pH = 7.4): -0.079608604
• Log P: -0.07960689
• 摩尔折射率: 111.922 cm^3
• 极化性: 37.374714 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.2
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6