1-(3-methoxyphenyl)-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 510798
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-6-7-19(27-14)17-13-18(22-21-17)20(25)24-10-8-23(9-11-24)15-4-3-5-16(12-15)26-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,22)
• InChIKey: RHEGEMWLTDATHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.664609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3682504
• LogD (pH = 7.4): 2.3464537
• Log P: 2.3688755
• 摩尔折射率: 103.8113 cm^3
• 极化性: 39.458904 Å^3
• 极化表面积: 74.6 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.82
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4