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

• ChemBase编号: 770312
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)CN(Cc2oc(c3n[nH]cc3)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O3/c1-25-15-4-2-3-14(11-15)23-10-9-22(13-19(23)24)12-16-5-6-18(26-16)17-7-8-20-21-17/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: HHXFKNHYQHALRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2408423
• LogD (pH = 7.4): 1.6698648
• Log P: 1.6793051
• 摩尔折射率: 97.2927 cm^3
• 极化性: 38.272766 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5