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

• ChemBase编号: 846070
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(n(nc1c1occc1)C1CCN(CC1)C)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(nn1C1CCN(CC1)C)c1ccco1
• InChI: InChI=1S/C19H27N5O3/c1-22-7-5-15(6-8-22)24-19(20-18(21-24)16-4-3-10-27-16)14-12-17(25)23(13-14)9-11-26-2/h3-4,10,14-15H,5-9,11-13H2,1-2H3
• InChIKey: XFFSTSXSWFWMEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.688756
• LogD (pH = 7.4): -0.97754586
• Log P: 0.4761318
• 摩尔折射率: 123.4696 cm^3
• 极化性: 39.26543 Å^3
• 极化表面积: 76.63 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: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.31
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6