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

• ChemBase编号: 425317
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(n(n1)CCO)Cc1ccc(N(C)C)cc1)C1(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(cc1)N(C)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25(2)19-10-8-17(9-11-19)16-20-23-21(24-26(20)14-15-27)22(12-13-22)18-6-4-3-5-7-18/h3-11,27H,12-16H2,1-2H3
• InChIKey: MQBOIAFNLFYTAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.098996
• LogD (pH = 7.4): 4.170995
• Log P: 4.1719947
• 摩尔折射率: 131.133 cm^3
• 极化性: 40.96003 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7