3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 636969
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2nnccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cccnn1
• InChI: InChI=1S/C20H21N5O/c1-14-6-8-15(9-7-14)17-12-22-24-19(17)16-4-3-11-25(13-16)20(26)18-5-2-10-21-23-18/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,22,24)
• InChIKey: DDYPIMFJKOWUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridazine

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): 2.0792024
• LogD (pH = 7.4): 2.0792694
• Log P: 2.0792704
• 摩尔折射率: 102.7703 cm^3
• 极化性: 38.978874 Å^3
• 极化表面积: 74.77 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: 1.46
• LOG S: -2.98
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3