3-({4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 403937
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H21N5O2/c1-15-5-6-20(28-15)18-12-19(24-23-18)21(27)26-9-7-25(8-10-26)14-17-4-2-3-16(11-17)13-22/h2-6,11-12H,7-10,14H2,1H3,(H,23,24)
• InChIKey: WRHPQWMOZDOXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.666037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4580458
• LogD (pH = 7.4): 2.1684694
• Log P: 2.2159958
• 摩尔折射率: 107.1838 cm^3
• 极化性: 40.99371 Å^3
• 极化表面积: 89.16 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.97
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 4