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

• ChemBase编号: 578063
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCCc1cnccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCCCc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O/c1-17-9-10-22(29-17)23-19(15-26-12-4-6-18-5-3-11-25-14-18)16-28(27-23)21-8-2-7-20(24)13-21/h2-3,5,7-11,13-14,16,26H,4,6,12,15H2,1H3
• InChIKey: FSVIXYCSTHBHNT-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}[3-(pyridin-3-yl)propyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[3-(pyridin-3-yl)propyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-(3-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8435627
• LogD (pH = 7.4): 2.0359533
• Log P: 4.2930293
• 摩尔折射率: 112.0006 cm^3
• 极化性: 44.168655 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.43
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8