4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2R)-pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 313920
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@@H]2NCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C19H23FN4O/c20-15-4-1-3-14(11-15)16-12-22-23-18(16)13-6-9-24(10-7-13)19(25)17-5-2-8-21-17/h1,3-4,11-13,17,21H,2,5-10H2,(H,22,23)/t17-/m1/s1
• InChIKey: IZQQPMZCALSMJC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2R)-pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(2R)-pyrrolidine-2-carbonyl]piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2R)-pyrrolidin-2-ylcarbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.456422
• LogD (pH = 7.4): -0.60767734
• Log P: 1.750616
• 摩尔折射率: 95.46 cm^3
• 极化性: 37.425255 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3