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

• ChemBase编号: 347788
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCc1occc1)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCc1ccco1
• InChI: InChI=1S/C21H20FN3O2/c1-15-7-8-20(27-15)21-16(13-23-10-9-19-6-3-11-26-19)14-25(24-21)18-5-2-4-17(22)12-18/h2-8,11-12,14,23H,9-10,13H2,1H3
• InChIKey: ZTGPFVFCGDMLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.76949066
• LogD (pH = 7.4): 2.0446043
• Log P: 3.8976781
• 摩尔折射率: 102.0578 cm^3
• 极化性: 40.075867 Å^3
• 极化表面积: 56.13 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: 4.86
• LOG S: -5.86
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 7