1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 831359
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H21FN4O3/c20-14-5-3-13(4-6-14)15-12-16(22-21-15)18(25)23-7-9-24(10-8-23)19(26)17-2-1-11-27-17/h3-6,12,17H,1-2,7-11H2,(H,21,22)
• InChIKey: NOQUUZIGKURXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(tetrahydro-2-furanylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.40154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1887739
• LogD (pH = 7.4): 1.1846465
• Log P: 1.1888471
• 摩尔折射率: 97.5363 cm^3
• 极化性: 37.64064 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3