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

• ChemBase编号: 728067
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(C2(CC2)c2ccccc2)nn(c1c1ccc(N(CCO)C)cc1)CCO
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)N(CCO)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-25(13-15-27)19-9-7-17(8-10-19)20-23-21(24-26(20)14-16-28)22(11-12-22)18-5-3-2-4-6-18/h2-10,27-28H,11-16H2,1H3
• InChIKey: FHTWHORJOJNDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5168946
• LogD (pH = 7.4): 3.517267
• Log P: 3.5172718
• 摩尔折射率: 143.3643 cm^3
• 极化性: 42.326862 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.39
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 8