2-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 371257
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c27-19-13-18(23-8-2-1-3-9-23)14-22-26(19)16-20(28)24-11-5-17(6-12-24)15-25-10-4-7-21-25/h4,7,10,13-14,17H,1-3,5-6,8-9,11-12,15-16H2
• InChIKey: RLBMBRYTBIRXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-oxo-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.615719
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26929304
• LogD (pH = 7.4): 0.26942694
• Log P: 0.26942864
• 摩尔折射率: 119.6364 cm^3
• 极化性: 40.24758 Å^3
• 极化表面积: 74.04 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: 0.72
• LOG S: -2.62
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5