3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 834844
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2nnccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H21N5O/c1-14-5-2-3-6-16(14)17-13-22-24-19(17)15-8-11-25(12-9-15)20(26)18-7-4-10-21-23-18/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,24)
• InChIKey: MSLMCZNBCCOGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0376458
• LogD (pH = 7.4): 2.0377126
• Log P: 2.0377135
• 摩尔折射率: 102.8691 cm^3
• 极化性: 38.9798 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: 1.45
• LOG S: -2.97
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3