1-({1-[2-(1H-imidazol-5-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 480722
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nn1CCc1[nH]cnc1)COc1ccccc1)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1CCc1cnc[nH]1)COc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-19-7-4-9-24(19)12-18-22-17(13-27-16-5-2-1-3-6-16)23-25(18)10-8-15-11-20-14-21-15/h1-3,5-6,11,14H,4,7-10,12-13H2,(H,20,21)
• InChIKey: RQZAHFOUKHPGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.051481616
• LogD (pH = 7.4): 0.5769057
• Log P: 0.75452405
• 摩尔折射率: 112.0685 cm^3
• 极化性: 38.00945 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8