2-[3-(4-methyl-2-{[(2,3,6-trifluorophenyl)methyl]amino}-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 349237
• 分子式: C16H15F3N4OS
• 平均质量: 368.3767096
• 单一同位素质量: 368.09186678
• SMILES: c1(c2nn(cc2)CCO)c(nc(s1)NCc1c(c(ccc1F)F)F)C
• Canonical SMILES: OCCn1ccc(n1)c1sc(nc1C)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H15F3N4OS/c1-9-15(13-4-5-23(22-13)6-7-24)25-16(21-9)20-8-10-11(17)2-3-12(18)14(10)19/h2-5,24H,6-8H2,1H3,(H,20,21)
• InChIKey: YWZZYLIFJWGNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methyl-2-{[(2,3,6-trifluorophenyl)methyl]amino}-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-methyl-2-{[(2,3,6-trifluorophenyl)methyl]amino}-1,3-thiazol-5-yl)pyrazol-1-yl]ethanol
• 别名: 2-(3-{4-methyl-2-[(2,3,6-trifluorobenzyl)amino]-1,3-thiazol-5-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.252313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8396223
• LogD (pH = 7.4): 2.8405437
• Log P: 2.8405557
• 摩尔折射率: 100.5308 cm^3
• 极化性: 33.581997 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6