(2E)-3-(pyridin-2-yl)-1-(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)prop-2-en-1-one

• ChemBase编号: 531731
• 分子式: C23H21F3N4O
• 平均质量: 426.4342496
• 单一同位素质量: 426.16674597
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)/C=C/c2ncccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)/C=C/c1ccccn1
• InChI: InChI=1S/C23H21F3N4O/c24-23(25,26)18-5-3-4-17(14-18)20-15-28-29-22(20)16-9-12-30(13-10-16)21(31)8-7-19-6-1-2-11-27-19/h1-8,11,14-16H,9-10,12-13H2,(H,28,29)/b8-7+
• InChIKey: PSXNLEYEWQGRAM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(pyridin-2-yl)-1-(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(pyridin-2-yl)-1-(4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidin-1-yl)prop-2-en-1-one
• 别名: 2-[(1E)-3-oxo-3-(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)-1-propen-1-yl]pyridine

理论计算性质

JChem

• Acid pKa: 14.160745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6972513
• LogD (pH = 7.4): 3.7344813
• Log P: 3.734979
• 摩尔折射率: 113.6089 cm^3
• 极化性: 42.760014 Å^3
• 极化表面积: 61.88 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: 3.22
• LOG S: -7.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4