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

• ChemBase编号: 651996
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C21H23N5O2/c1-15-7-8-19(27)26(24-15)14-20(28)25-11-9-17(10-12-25)21-18(13-22-23-21)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,23)
• InChIKey: QZJWOMOOMRWTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.269473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1097507
• LogD (pH = 7.4): 1.1098163
• Log P: 1.1098173
• 摩尔折射率: 108.598 cm^3
• 极化性: 41.625767 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.24
• LOG S: -3.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4