1-[(3-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 509735
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H23FN4O/c1-13(2)16-11-17(21-20-16)18(24)23-8-6-22(7-9-23)12-14-4-3-5-15(19)10-14/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,20,21)
• InChIKey: ZEXYQMZVOGBMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(5-isopropyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.720616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8791559
• LogD (pH = 7.4): 2.5608408
• Log P: 2.5846102
• 摩尔折射率: 93.1667 cm^3
• 极化性: 34.685513 Å^3
• 极化表面积: 52.23 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: 3.13
• LOG S: -4.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4