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

• ChemBase编号: 394455
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25-20(27)8-7-18(24-25)21(28)26-11-9-16(10-12-26)19-14-17(22-23-19)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,22,23)
• InChIKey: NMVSUBOFUQQQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.909433
• LogD (pH = 7.4): 1.9099066
• Log P: 1.9099127
• 摩尔折射率: 108.4855 cm^3
• 极化性: 40.199028 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: 0.79
• LOG S: -2.63
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4