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

• ChemBase编号: 687078
• 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)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-5-7-15(8-6-14)17-12-22-23-20(17)16-4-3-11-26(13-16)21(28)18-9-10-19(27)25(2)24-18/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,23)
• InChIKey: DUZKNIQZIWHUKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.14634
• LogD (pH = 7.4): 2.1464052
• Log P: 2.1464062
• 摩尔折射率: 109.2507 cm^3
• 极化性: 41.546825 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: 1.23
• LOG S: -3.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3