1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 338462
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1([nH]nc(c1)CN1CCN(Cc2cc(F)ccc2)CC1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H27FN4/c1-19(2,3)18-12-17(21-22-18)14-24-9-7-23(8-10-24)13-15-5-4-6-16(20)11-15/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,21,22)
• InChIKey: WMEMKRLDEATUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7782923
• LogD (pH = 7.4): 3.2674932
• Log P: 3.4796505
• 摩尔折射率: 97.1884 cm^3
• 极化性: 37.033382 Å^3
• 极化表面积: 35.16 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: 4.01
• LOG S: -4.03
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5