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

• ChemBase编号: 601706
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1occc1)Cn1c(=O)cccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1ccccc1=O)c1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-21-10-7-14(8-11-21)23-16(13-22-9-3-2-6-17(22)24)19-18(20-23)15-5-4-12-25-15/h2-6,9,12,14H,7-8,10-11,13H2,1H3
• InChIKey: KVQBBXRDVJFJOY-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}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[5-(furan-2-yl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}pyridin-2-one
• 别名: 1-{[3-(2-furyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.666699
• LogD (pH = 7.4): 0.0464569
• Log P: 1.49374
• 摩尔折射率: 118.2122 cm^3
• 极化性: 36.22797 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: 0.98
• LOG S: -2.51
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4