{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 829264
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1oc(cc1)C)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCc1ccc(o1)C)c1cccc(c1)C
• InChI: InChI=1S/C23H22FN3O/c1-16-5-3-8-21(11-16)27-15-19(13-25-14-22-10-9-17(2)28-22)23(26-27)18-6-4-7-20(24)12-18/h3-12,15,25H,13-14H2,1-2H3
• InChIKey: DCKKOEAEZKMCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0565045
• LogD (pH = 7.4): 4.762443
• Log P: 5.290893
• 摩尔折射率: 109.8427 cm^3
• 极化性: 43.2242 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.07
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6