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

• ChemBase编号: 625654
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H17N5O3/c1-13-2-7-18(28-13)16-10-17(23-22-16)20(27)24-8-9-25(19(26)12-24)15-5-3-14(11-21)4-6-15/h2-7,10H,8-9,12H2,1H3,(H,22,23)
• InChIKey: WLNDWNIJEHEUPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.656487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2489328
• LogD (pH = 7.4): 1.2264001
• Log P: 1.2492296
• 摩尔折射率: 102.0299 cm^3
• 极化性: 38.841522 Å^3
• 极化表面积: 106.23 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.74
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 3