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

• ChemBase编号: 715757
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCOc1cnccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCCOc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O2/c1-16-7-8-21(29-16)22-17(13-25-10-11-28-20-6-3-9-24-14-20)15-27(26-22)19-5-2-4-18(23)12-19/h2-9,12,14-15,25H,10-11,13H2,1H3
• InChIKey: PLOMEUXIEWTESM-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-(pyridin-3-yloxy)ethyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)ethyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyloxy)ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37012583
• LogD (pH = 7.4): 1.8834866
• Log P: 3.4793758
• 摩尔折射率: 108.5842 cm^3
• 极化性: 43.068703 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.64
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8