6-{3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 531864
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(cn[nH]1)CC)C1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H23N5O2/c1-2-12-11-18-21-17(12)13-7-9-22(10-8-13)16(24)6-4-14-3-5-15(23)20-19-14/h3,5,11,13H,2,4,6-10H2,1H3,(H,18,21)(H,20,23)
• InChIKey: FUNQTAGJAZPKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.502815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54364353
• LogD (pH = 7.4): 0.54348004
• Log P: 0.5437853
• 摩尔折射率: 93.016 cm^3
• 极化性: 34.313023 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.68
• LOG S: -2.18
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5