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

• ChemBase编号: 404512
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)Cc1ccc(cc1)C)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)[C@H]1NC[C@@H](C1)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-7-9-16(10-8-15)14-26-22(19-12-18(27)13-23-19)24-21(25-26)11-17-5-3-4-6-20(17)28-2/h3-10,18-19,23,27H,11-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: XPXJTISOWZXRJF-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7828108
• LogD (pH = 7.4): 2.5236192
• Log P: 3.1542552
• 摩尔折射率: 120.778 cm^3
• 极化性: 42.024334 Å^3
• 极化表面积: 72.2 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.72
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6