1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 786983
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H20FN7O/c19-15-3-1-2-14(10-15)17-16(11-21-23-17)18(27)25-7-4-24(5-8-25)6-9-26-13-20-12-22-26/h1-3,10-13H,4-9H2,(H,21,23)
• InChIKey: JUMRLRARRCGMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.543369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12957539
• LogD (pH = 7.4): 1.0929849
• Log P: 1.1413807
• 摩尔折射率: 111.8144 cm^3
• 极化性: 37.89223 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.97
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5