2-{5-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 743652
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(n(n1)CCO)CCCN1Cc2c(C1)cccc2)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCCN1Cc2c(C1)cccc2)C(c1ccccc1)O
• InChI: InChI=1S/C22H26N4O2/c27-14-13-26-20(23-22(24-26)21(28)17-7-2-1-3-8-17)11-6-12-25-15-18-9-4-5-10-19(18)16-25/h1-5,7-10,21,27-28H,6,11-16H2
• InChIKey: KAEDEWFIRHCVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.398287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30995193
• LogD (pH = 7.4): 2.0581963
• Log P: 2.6381903
• 摩尔折射率: 121.6036 cm^3
• 极化性: 42.03516 Å^3
• 极化表面积: 74.41 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: 2
• Log P: 1.96
• LOG S: -2.62
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 8