2-methyl-6-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 471103
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-24-18(26)10-9-17(23-24)20(27)25-11-5-8-15(13-25)19-16(12-21-22-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,15H,5,8,11,13H2,1H3,(H,21,22)
• InChIKey: CYMBXYSVYFFXAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6329187
• LogD (pH = 7.4): 1.6329839
• Log P: 1.6329848
• 摩尔折射率: 104.2095 cm^3
• 极化性: 39.783554 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.51
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3