4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 708881
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)[nH]nc1CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-19-12-16(13-25(19)14-17-8-4-5-11-21-17)20-22-18(23-24-20)10-9-15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-14H2,(H,22,23,24)
• InChIKey: RBIMWFLNEZCZCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.876122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4860036
• LogD (pH = 7.4): 2.4899578
• Log P: 2.5040529
• 摩尔折射率: 99.8378 cm^3
• 极化性: 37.75387 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6