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

• ChemBase编号: 364456
• 分子式: C23H21F2N3O
• 平均质量: 393.4291464
• 单一同位素质量: 393.16526875
• SMILES: n1(nc(c(c1)CNCc1oc(cc1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1ccc(o1)C
• InChI: InChI=1S/C23H21F2N3O/c1-15-5-3-4-6-20(15)23-17(12-26-13-19-9-7-16(2)29-19)14-28(27-23)22-10-8-18(24)11-21(22)25/h3-11,14,26H,12-13H2,1-2H3
• InChIKey: XFXHNDIAKMXXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-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): 3.2005055
• LogD (pH = 7.4): 4.906163
• Log P: 5.433595
• 摩尔折射率: 110.0591 cm^3
• 极化性: 42.84664 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: 4.95
• LOG S: -6.38
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6