2-{[1-(3-methylphenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 551079
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nn(c(n1)CC1OCCNC1)c1cc(ccc1)C)C1(CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CC1CNCCO1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-6-5-9-19(14-17)27-21(15-20-16-24-12-13-28-20)25-22(26-27)23(10-11-23)18-7-3-2-4-8-18/h2-9,14,20,24H,10-13,15-16H2,1H3
• InChIKey: SOGFMMBISZLFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methylphenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-{[2-(3-methylphenyl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 2-{[1-(3-methylphenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7945523
• LogD (pH = 7.4): 3.5460496
• Log P: 4.4481077
• 摩尔折射率: 121.7681 cm^3
• 极化性: 43.22959 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.63
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5