1-{[3-(furan-2-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 838288
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1occc1)CN1C(=O)CCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CN1CCCC1=O)c1ccco1
• InChI: InChI=1S/C17H23N5O2/c1-20-9-6-13(7-10-20)22-15(12-21-8-2-5-16(21)23)18-17(19-22)14-4-3-11-24-14/h3-4,11,13H,2,5-10,12H2,1H3
• InChIKey: RYXQSZWELMPBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(furan-2-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[5-(furan-2-yl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[3-(2-furyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4498532
• LogD (pH = 7.4): -0.7367759
• Log P: 0.71074885
• 摩尔折射率: 112.4248 cm^3
• 极化性: 34.87817 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4