1-(3-{3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)butan-2-ol

• ChemBase编号: 684662
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: n1n(ccc1c1cc(c2nc(C(F)(F)F)ccn2)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1nccc(n1)C(F)(F)F)O
• InChI: InChI=1S/C18H17F3N4O/c1-2-14(26)11-25-9-7-15(24-25)12-4-3-5-13(10-12)17-22-8-6-16(23-17)18(19,20)21/h3-10,14,26H,2,11H2,1H3
• InChIKey: YDDYHIQKOBGGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(3-{3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}pyrazol-1-yl)butan-2-ol
• 别名: 1-(3-{3-[4-(trifluoromethyl)-2-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.739858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2619286
• LogD (pH = 7.4): 4.2620506
• Log P: 4.262052
• 摩尔折射率: 112.6378 cm^3
• 极化性: 35.438244 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 3.1
• LOG S: -4.49
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5