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

• ChemBase编号: 792268
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(n(nc1C(C)C)CCc1[nH]cnc1)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1nc(nn1CCc1cnc[nH]1)C(C)C)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)21-24-19(27(25-21)9-8-18-11-22-14-23-18)13-26-12-17(10-20(26)28)16-6-4-3-5-7-16/h3-7,11,14-15,17H,8-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: RXHDMGNJNAPQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.28699
• LogD (pH = 7.4): 1.8124071
• Log P: 1.990064
• 摩尔折射率: 119.8744 cm^3
• 极化性: 40.91381 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.57
• LOG S: -3.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7