1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 523554
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c23-19-8-4-5-9-21(19)28-15-18-14-20(25-24-18)22(27)26-12-10-17(11-13-26)16-6-2-1-3-7-16/h1-10,14H,11-13,15H2,(H,24,25)
• InChIKey: ZKGDUUJGZFUVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 10.07854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7510157
• LogD (pH = 7.4): 3.7501407
• Log P: 3.751028
• 摩尔折射率: 106.8965 cm^3
• 极化性: 39.650177 Å^3
• 极化表面积: 58.22 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: 2.32
• LOG S: -3.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5