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

• ChemBase编号: 667484
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H23FN4O2/c20-16-5-3-14(4-6-16)18-15(12-21-22-18)13-23-7-9-24(10-8-23)19(25)17-2-1-11-26-17/h3-6,12,17H,1-2,7-11,13H2,(H,21,22)
• InChIKey: NEUQQNIBWABYCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 61.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.50137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77104974
• LogD (pH = 7.4): 1.8469299
• Log P: 1.9122503
• 摩尔折射率: 97.3297 cm^3
• 极化性: 38.120174 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4