6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 475658
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(C(=O)N)cnc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C20H22N6O/c1-13-3-2-4-15(9-13)16-10-23-25-19(16)14-5-7-26(8-6-14)18-12-22-11-17(24-18)20(21)27/h2-4,9-12,14H,5-8H2,1H3,(H2,21,27)(H,23,25)
• InChIKey: PDJUUCXAAZDZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.173563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0547867
• LogD (pH = 7.4): 2.0549588
• Log P: 2.0549603
• 摩尔折射率: 105.7976 cm^3
• 极化性: 40.028027 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.82
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4