{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)amine

• ChemBase编号: 567039
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1occc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CNCc1ccco1)c1cccc(c1)F
• InChI: InChI=1S/C22H20FN3O2/c1-27-20-9-7-19(8-10-20)26-15-17(13-24-14-21-6-3-11-28-21)22(25-26)16-4-2-5-18(23)12-16/h2-12,15,24H,13-14H2,1H3
• InChIKey: RXUKMAWUSKQMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(furan-2-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(2-furylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2320974
• LogD (pH = 7.4): 3.9272
• Log P: 4.4202394
• 摩尔折射率: 106.115 cm^3
• 极化性: 42.18758 Å^3
• 极化表面积: 52.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.57
• 极化表面积: 52.22 Å^2
• 可自由旋转的化学键: 6