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

• ChemBase编号: 431475
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCc1ccncc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCCc1ccncc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O/c1-16-5-6-21(28-16)22-18(14-25-12-9-17-7-10-24-11-8-17)15-27(26-22)20-4-2-3-19(23)13-20/h2-8,10-11,13,15,25H,9,12,14H2,1H3
• InChIKey: UAJDRWNTDREDNS-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-4-yl)ethyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44958284
• LogD (pH = 7.4): 1.7261437
• Log P: 3.8484607
• 摩尔折射率: 107.3996 cm^3
• 极化性: 42.32206 Å^3
• 极化表面积: 55.88 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: 4.19
• LOG S: -6.01
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 7