2-{3-[(3-chlorophenyl)methyl]-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 418469
• 分子式: C13H13ClN6O
• 平均质量: 304.73492
• 单一同位素质量: 304.08393675
• SMILES: c1(nc(nn1CCO)Cc1cc(Cl)ccc1)c1[nH]nnc1
• Canonical SMILES: OCCn1nc(nc1c1cnn[nH]1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H13ClN6O/c14-10-3-1-2-9(6-10)7-12-16-13(11-8-15-19-17-11)20(18-12)4-5-21/h1-3,6,8,21H,4-5,7H2,(H,15,17,19)
• InChIKey: YNRMSLGGOCIQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-5-(3H-1,2,3-triazol-4-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(3-chlorobenzyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 6.935521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5790609
• LogD (pH = 7.4): 1.0358577
• Log P: 1.5942678
• 摩尔折射率: 101.6024 cm^3
• 极化性: 29.955828 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.78
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5