1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 724713
• 分子式: C19H22FN5S
• 平均质量: 371.4748832
• 单一同位素质量: 371.15799495
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22FN5S/c1-14-22-18(13-26-14)12-25-7-5-24(6-8-25)11-16-10-21-23-19(16)15-3-2-4-17(20)9-15/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,21,23)
• InChIKey: HEHQXVPKOUYTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.416909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79194844
• LogD (pH = 7.4): 2.448329
• Log P: 2.8295262
• 摩尔折射率: 103.0583 cm^3
• 极化性: 40.22861 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.06
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5