2-[4-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 497256
• 分子式: C24H25F3N6O2
• 平均质量: 486.4895096
• 单一同位素质量: 486.19910873
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N6O2/c25-24(26,27)19-4-2-1-3-17(19)20-7-8-28-23(30-20)33-21(16-5-6-16)18(15-29-33)22(35)32-11-9-31(10-12-32)13-14-34/h1-4,7-8,15-16,34H,5-6,9-14H2
• InChIKey: YEQPLPHBQAHPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7171546
• LogD (pH = 7.4): 2.7461197
• Log P: 2.8036048
• 摩尔折射率: 125.3252 cm^3
• 极化性: 46.966503 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6