4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 722603
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-13-7-8-17(26-13)15-11-16(21-20-15)19(25)22-9-10-23(18(24)12-22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
• InChIKey: RJSNVHANMOPGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.656487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3928366
• LogD (pH = 7.4): 1.3703039
• Log P: 1.3931334
• 摩尔折射率: 96.3083 cm^3
• 极化性: 37.001545 Å^3
• 极化表面积: 82.44 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: 0.74
• LOG S: -2.39
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3