4-{2-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}morpholine

• ChemBase编号: 680061
• 分子式: C15H20F3N5OS
• 平均质量: 375.4124096
• 单一同位素质量: 375.13406595
• SMILES: n1c(nn(c1C(CN1CCOCC1)C)CC(F)(F)F)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C(CN1CCOCC1)C)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N5OS/c1-10(7-22-3-5-24-6-4-22)14-20-13(12-8-25-11(2)19-12)21-23(14)9-15(16,17)18/h8,10H,3-7,9H2,1-2H3
• InChIKey: HRRRFOIHDKAQAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1305951
• LogD (pH = 7.4): 2.5282016
• Log P: 2.688215
• 摩尔折射率: 110.4919 cm^3
• 极化性: 33.389362 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.75
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6