3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole

• ChemBase编号: 567529
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CC=CC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CC=CC1
• InChI: InChI=1S/C15H14FN3O2/c16-11-4-3-5-13(8-11)21-10-12-9-14(18-17-12)15(20)19-6-1-2-7-19/h1-5,8-9H,6-7,10H2,(H,17,18)
• InChIKey: CXGDDVPBTFGZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-(2,5-dihydropyrrole-1-carbonyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-5-[(3-fluorophenoxy)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.073759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9464557
• LogD (pH = 7.4): 1.9455712
• Log P: 1.9464682
• 摩尔折射率: 77.7645 cm^3
• 极化性: 28.197128 Å^3
• 极化表面积: 58.22 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: 0.26
• LOG S: -2.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4