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

• ChemBase编号: 633851
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H25N5O2/c24-18(23-7-1-2-8-23)14-22-11-9-21(10-12-22)13-15-3-4-17(25-15)16-5-6-19-20-16/h3-6H,1-2,7-14H2,(H,19,20)
• InChIKey: DGCSDWYIWUOENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(2-oxo-2-pyrrolidin-1-ylethyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1811968
• LogD (pH = 7.4): 0.3558794
• Log P: 0.6034599
• 摩尔折射率: 96.612 cm^3
• 极化性: 38.020935 Å^3
• 极化表面积: 68.61 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: 0.67
• LOG S: -2.28
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5