3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 598977
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C19H20FN5O/c1-12-17(22-11-21-12)19(26)25-8-2-3-14(10-25)18-16(9-23-24-18)13-4-6-15(20)7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: KOWGBDGSLNXAHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3216388
• LogD (pH = 7.4): 1.4509331
• Log P: 1.4530442
• 摩尔折射率: 98.0349 cm^3
• 极化性: 37.231327 Å^3
• 极化表面积: 77.67 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: 2.01
• LOG S: -3.49
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3