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

• ChemBase编号: 721562
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O2/c1-15-6-7-20(27-15)21-16(13-24(2)18-8-10-26-11-9-18)14-25(23-21)19-5-3-4-17(22)12-19/h3-7,12,14,18H,8-11,13H2,1-2H3
• InChIKey: QBXYIGGMXAESSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.044077534
• LogD (pH = 7.4): 1.4142618
• Log P: 3.3972328
• 摩尔折射率: 103.9591 cm^3
• 极化性: 41.02457 Å^3
• 极化表面积: 43.43 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.84
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5