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

• ChemBase编号: 437226
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2N(CCC2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCN1CCCC1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-25-10-4-7-19(25)21(27)26-11-8-15(9-12-26)20-18(14-23-24-20)16-5-3-6-17(22)13-16/h3,5-6,13-15,19H,2,4,7-12H2,1H3,(H,23,24)
• InChIKey: ZUEIDKFEBRDRKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28272605
• LogD (pH = 7.4): 1.4844792
• Log P: 2.4904718
• 摩尔折射率: 105.5033 cm^3
• 极化性: 41.108593 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4