(3S)-3-ethyl-4-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}morpholine

• ChemBase编号: 755947
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2[C@H](COCC2)CC)cs1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4O2S/c1-3-10-7-24-5-4-21(10)13(23)11-8-25-14(19-11)22-12(15(16,17)18)6-9(2)20-22/h6,8,10H,3-5,7H2,1-2H3/t10-/m0/s1
• InChIKey: ZUNZRAYLXGPNJH-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}morpholine
• IUPAC传统名: (3S)-3-ethyl-4-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl}morpholine
• 别名: (3S)-3-ethyl-4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7356951
• LogD (pH = 7.4): 2.7357657
• Log P: 2.7357666
• 摩尔折射率: 86.0612 cm^3
• 极化性: 31.540243 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3