1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 605621
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)Cn2nccc2C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C20H22FN5O/c1-14-8-9-23-26(14)13-19(27)25-10-2-3-16(12-25)20-18(11-22-24-20)15-4-6-17(21)7-5-15/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,22,24)
• InChIKey: WBWVKHIJMNWOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9675757
• LogD (pH = 7.4): 1.9679596
• Log P: 1.9679646
• 摩尔折射率: 113.4926 cm^3
• 极化性: 39.268436 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4