2-{[(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 624972
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN1CCC(CC1)OCc1ccccn1)c1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O2/c1-19-8-9-25(33-19)26-20(17-31(29-26)23-7-4-5-21(27)15-23)16-30-13-10-24(11-14-30)32-18-22-6-2-3-12-28-22/h2-9,12,15,17,24H,10-11,13-14,16,18H2,1H3
• InChIKey: USGIOTPROWJINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2134107
• LogD (pH = 7.4): 2.9873216
• Log P: 3.9855053
• 摩尔折射率: 125.8926 cm^3
• 极化性: 49.72006 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 4.35
• LOG S: -6.43
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7