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

• ChemBase编号: 822362
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C18H22FN7/c19-17-3-1-15(2-4-17)18-16(11-21-23-18)12-25-7-5-24(6-8-25)9-10-26-14-20-13-22-26/h1-4,11,13-14H,5-10,12H2,(H,21,23)
• InChIKey: OGEKSMMCFBCHNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6582249
• LogD (pH = 7.4): 1.1035019
• Log P: 1.784785
• 摩尔折射率: 111.4853 cm^3
• 极化性: 38.3833 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.17
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6