1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 778971
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)CCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCCC(=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-2-4-17(24)19(25)23-9-7-13(8-10-23)18-16(12-21-22-18)14-5-3-6-15(20)11-14/h3,5-6,11-13H,2,4,7-10H2,1H3,(H,21,22)
• InChIKey: HLIAWEWBLNDWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentane-1,2-dione
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pentane-1,2-dione
• 别名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.05867
• LogD (pH = 7.4): 3.058735
• Log P: 3.0587358
• 摩尔折射率: 94.6133 cm^3
• 极化性: 36.705017 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.67
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5