1-{2-[1-(3-methylpyridin-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 711363
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCN1C(=O)CCC1)c1ncccc1C
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1ncccc1C)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17-7-5-14-23-22(17)27-20(13-16-26-15-6-10-21(26)28)24-19(25-27)12-11-18-8-3-2-4-9-18/h2-5,7-9,14H,6,10-13,15-16H2,1H3
• InChIKey: NQYSBZBHSQTUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-methylpyridin-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(3-methylpyridin-2-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(3-methylpyridin-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7386613
• LogD (pH = 7.4): 3.7387764
• Log P: 3.7387779
• 摩尔折射率: 110.4745 cm^3
• 极化性: 41.368248 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7