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

• ChemBase编号: 652428
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(C(=O)N)cnc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C19H19FN6O/c20-14-3-1-2-13(8-14)15-9-23-25-18(15)12-4-6-26(7-5-12)17-11-22-10-16(24-17)19(21)27/h1-3,8-12H,4-7H2,(H2,21,27)(H,23,25)
• InChIKey: ODBQCWXPJFLOQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.167199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6840683
• LogD (pH = 7.4): 1.6842393
• Log P: 1.6842408
• 摩尔折射率: 100.9728 cm^3
• 极化性: 37.934135 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: 3.05
• LOG S: -4.48
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4