1-(2-phenoxyethyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 606402
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O2/c1-2-4-17(5-3-1)25-15-14-23-10-12-24(13-11-23)16-18-6-7-20(26-18)19-8-9-21-22-19/h1-9H,10-16H2,(H,21,22)
• InChIKey: LIYJPUZOSWIRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44556543
• LogD (pH = 7.4): 2.1767347
• Log P: 2.7233193
• 摩尔折射率: 101.923 cm^3
• 极化性: 40.462856 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.52
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7