6-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 770172
• 分子式: C14H14F3N5O2
• 平均质量: 341.2884696
• 单一同位素质量: 341.10995937
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O2/c15-14(16,17)11-5-10(20-21-11)13(24)22-3-1-8(2-4-22)9-6-12(23)19-7-18-9/h5-8H,1-4H2,(H,20,21)(H,18,19,23)
• InChIKey: OUGXMTBCCHKWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.339381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5269607
• LogD (pH = 7.4): 1.4815264
• Log P: 1.5275763
• 摩尔折射率: 79.4428 cm^3
• 极化性: 28.262363 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -1.01
• LOG S: -2.14
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3