2-(piperidine-1-carbonyl)-6-[4-(1H-pyrazol-5-yl)phenyl]pyrazine

• ChemBase编号: 832573
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(C(=O)N2CCCCC2)nc(c2ccc(c3[nH]ncc3)cc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1ccc(cc1)c1ccn[nH]1)N1CCCCC1
• InChI: InChI=1S/C19H19N5O/c25-19(24-10-2-1-3-11-24)18-13-20-12-17(22-18)15-6-4-14(5-7-15)16-8-9-21-23-16/h4-9,12-13H,1-3,10-11H2,(H,21,23)
• InChIKey: LSHDPJWLCOSALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-6-[4-(1H-pyrazol-5-yl)phenyl]pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-6-[4-(2H-pyrazol-3-yl)phenyl]pyrazine
• 别名: 2-(piperidin-1-ylcarbonyl)-6-[4-(1H-pyrazol-5-yl)phenyl]pyrazine

理论计算性质

JChem

• Acid pKa: 11.902561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9764397
• LogD (pH = 7.4): 1.9765807
• Log P: 1.976596
• 摩尔折射率: 95.8513 cm^3
• 极化性: 38.585007 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: 1.89
• LOG S: -3.25
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3