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

• ChemBase编号: 587125
• 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)c2nccnc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H21N5O/c1-14-3-2-4-16(11-14)17-12-23-24-19(17)15-5-9-25(10-6-15)20(26)18-13-21-7-8-22-18/h2-4,7-8,11-13,15H,5-6,9-10H2,1H3,(H,23,24)
• InChIKey: ZIJWHQQXVHLEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7997444
• LogD (pH = 7.4): 1.7998102
• Log P: 1.799811
• 摩尔折射率: 100.8489 cm^3
• 极化性: 38.97169 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: 1.93
• LOG S: -3.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3