(3R,5S)-5-{3-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol

• ChemBase编号: 384673
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(nn1CCc1ccccc1)Cc1ccc(cc1)OC)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)[C@H]1NC[C@@H](C1)O)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-28-19-9-7-17(8-10-19)13-21-24-22(20-14-18(27)15-23-20)26(25-21)12-11-16-5-3-2-4-6-16/h2-10,18,20,23,27H,11-15H2,1H3/t18-,20+/m1/s1
• InChIKey: SYXMDQOYEPKVMH-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{3-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{5-[(4-methoxyphenyl)methyl]-2-(2-phenylethyl)-1,2,4-triazol-3-yl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-[3-(4-methoxybenzyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.828864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5539548
• LogD (pH = 7.4): 2.2952495
• Log P: 2.9287477
• 摩尔折射率: 120.4918 cm^3
• 极化性: 42.024372 Å^3
• 极化表面积: 72.2 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.63
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 7