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

• ChemBase编号: 643659
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CCc1ccccn1
• InChI: InChI=1S/C23H23FN4O/c1-17-9-10-22(29-17)23-18(15-27(2)13-11-20-7-3-4-12-25-20)16-28(26-23)21-8-5-6-19(24)14-21/h3-10,12,14,16H,11,13,15H2,1-2H3
• InChIKey: FXPXKKZPPUWYND-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}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.158312
• LogD (pH = 7.4): 2.836014
• Log P: 4.261332
• 摩尔折射率: 112.1165 cm^3
• 极化性: 44.168495 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 4.66
• LOG S: -5.8
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7