4-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl}morpholine

• ChemBase编号: 650555
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)C(CN1CCOCC1)(C)C
• Canonical SMILES: CCn1ncnc1c1c(ncn1C(CN1CCOCC1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-4-27-20(22-15-24-27)19-18(17-8-6-5-7-9-17)23-16-26(19)21(2,3)14-25-10-12-28-13-11-25/h5-9,15-16H,4,10-14H2,1-3H3
• InChIKey: KZCHVDUOQSQCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl}morpholine
• IUPAC传统名: 4-{2-[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]-2-methylpropyl}morpholine
• 别名: 4-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42125002
• LogD (pH = 7.4): 2.1529384
• Log P: 2.651743
• 摩尔折射率: 132.6295 cm^3
• 极化性: 44.05284 Å^3
• 极化表面积: 61.0 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: 0
• Log P: 3.67
• LOG S: -4.1
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6