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

• ChemBase编号: 570461
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2n[nH]c(=O)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H21N5O2/c1-13-4-6-14(7-5-13)16-11-21-24-19(16)15-3-2-10-25(12-15)20(27)17-8-9-18(26)23-22-17/h4-9,11,15H,2-3,10,12H2,1H3,(H,21,24)(H,23,26)
• InChIKey: NXJCFUXKYYJGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• 别名: 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: 9.6964245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9226394
• LogD (pH = 7.4): 1.9207904
• Log P: 1.9227301
• 摩尔折射率: 104.354 cm^3
• 极化性: 39.704876 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.47
• LOG S: -3.1
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3