4-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 628635
• 分子式: C14H15F3N4O3S
• 平均质量: 376.3541096
• 单一同位素质量: 376.08169602
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2CC(O)COCC2)cs1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N4O3S/c1-8-4-11(14(15,16)17)21(19-8)13-18-10(7-25-13)12(23)20-2-3-24-6-9(22)5-20/h4,7,9,22H,2-3,5-6H2,1H3
• InChIKey: STDWZEMSTBWMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1662629
• LogD (pH = 7.4): 1.1663332
• Log P: 1.1663343
• 摩尔折射率: 83.0809 cm^3
• 极化性: 30.465714 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3