6-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 687333
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H19N5O2/c21-14-5-3-12(17-19-14)4-6-15(22)20-9-1-2-11(10-20)13-7-8-16-18-13/h3,5,7-8,11H,1-2,4,6,9-10H2,(H,16,18)(H,19,21)
• InChIKey: QZTSLIBZEZRYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37281162
• LogD (pH = 7.4): -0.37295386
• Log P: -0.37264803
• 摩尔折射率: 83.275 cm^3
• 极化性: 30.72085 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.46
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4