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

• ChemBase编号: 823835
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc(c2c(n3nccc3)cc(cc2)C)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H21N5O/c1-15-6-7-16(19(12-15)25-11-5-8-22-25)17-13-21-14-18(23-17)20(26)24-9-3-2-4-10-24/h5-8,11-14H,2-4,9-10H2,1H3
• InChIKey: PJQAUUYEOIMBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7043688
• LogD (pH = 7.4): 2.7044246
• Log P: 2.7044253
• 摩尔折射率: 100.5531 cm^3
• 极化性: 39.66696 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.57
• LOG S: -3.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3