[1-(5-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 556710
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O2/c1-14-17(20(32)29-10-7-15(13-31)8-11-29)12-27-30(14)21-26-9-6-19(28-21)16-4-2-3-5-18(16)22(23,24)25/h2-6,9,12,15,31H,7-8,10-11,13H2,1H3
• InChIKey: BHUWIUCIEHIZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)piperidin-4-yl]methanol
• 别名: {1-[(5-methyl-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0014691
• LogD (pH = 7.4): 3.0014782
• Log P: 3.0014782
• 摩尔折射率: 114.3317 cm^3
• 极化性: 42.49656 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.61
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4