1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 735600
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)c1[nH]ccc1)n1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-27-17-5-6-19(25-9-3-8-22-25)16(14-17)15-23-10-12-24(13-11-23)20(26)18-4-2-7-21-18/h2-9,14,21H,10-13,15H2,1H3
• InChIKey: NJWSIGSSKFKSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6293835
• LogD (pH = 7.4): 1.7054988
• Log P: 1.7708634
• 摩尔折射率: 105.0537 cm^3
• 极化性: 40.0608 Å^3
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.06
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 5