1-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase编号: 581586
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(NCC2(c3ccc(cc3)F)COCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ccc(cc1)N1N=C(CC1=O)C
• InChI: InChI=1S/C21H22FN3O2/c1-15-12-20(26)25(24-15)19-8-6-18(7-9-19)23-13-21(10-11-27-14-21)16-2-4-17(22)5-3-16/h2-9,23H,10-14H2,1H3
• InChIKey: OWCJFLNSPXWPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC传统名: 2-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]-5-methyl-4H-pyrazol-3-one
• 别名: 2-[4-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)phenyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 13.451161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.769485
• LogD (pH = 7.4): 2.7868843
• Log P: 2.787111
• 摩尔折射率: 102.9343 cm^3
• 极化性: 38.371273 Å^3
• 极化表面积: 53.93 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: 2.35
• LOG S: -3.89
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5