1-[(3-methoxyphenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one

• ChemBase编号: 447737
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)CN(Cc2oc(c3n[nH]cc3)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H22N4O3/c1-26-16-4-2-3-15(11-16)12-24-10-9-23(14-20(24)25)13-17-5-6-19(27-17)18-7-8-21-22-18/h2-8,11H,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: YYXYCRRVOYPVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.207269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1572659
• LogD (pH = 7.4): 1.7303513
• Log P: 1.7458198
• 摩尔折射率: 102.1277 cm^3
• 极化性: 40.123737 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6