1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 443415
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-15-7-8-19(27-15)17-13-18(24-23-17)20(26)25-11-9-21(14-22,10-12-25)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,23,24)
• InChIKey: DRMGRKQGTOKWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 8.666891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.608895
• LogD (pH = 7.4): 2.5868814
• Log P: 2.6091847
• 摩尔折射率: 102.7567 cm^3
• 极化性: 39.32043 Å^3
• 极化表面积: 85.92 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: 1.65
• LOG S: -3.5
• 极化表面积: 85.92 Å^2
• 可自由旋转的化学键: 3