3-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}-1,1,1-trifluoropropan-2-ol

• ChemBase编号: 669460
• 分子式: C17H16F3N3OS
• 平均质量: 367.3886496
• 单一同位素质量: 367.09661781
• SMILES: c1(c(nc(s1)C)C)c1cc(c2nn(CC(C(F)(F)F)O)cc2)ccc1
• Canonical SMILES: Cc1sc(c(n1)C)c1cccc(c1)c1ccn(n1)CC(C(F)(F)F)O
• InChI: InChI=1S/C17H16F3N3OS/c1-10-16(25-11(2)21-10)13-5-3-4-12(8-13)14-6-7-23(22-14)9-15(24)17(18,19)20/h3-8,15,24H,9H2,1-2H3
• InChIKey: AOUSYSPMFQQWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}-1,1,1-trifluoropropan-2-ol
• IUPAC传统名: 3-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]pyrazol-1-yl}-1,1,1-trifluoropropan-2-ol
• 别名: 3-{3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}-1,1,1-trifluoro-2-propanol

理论计算性质

JChem

• Acid pKa: 10.90221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3135507
• LogD (pH = 7.4): 3.3159332
• Log P: 3.316102
• 摩尔折射率: 100.2991 cm^3
• 极化性: 35.53531 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.18
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4