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

• ChemBase编号: 489414
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN4O2/c1-16-8-9-22(30-16)23-19(15-28(26-23)21-7-3-6-20(24)11-21)14-27-10-4-5-18(13-27)12-25-17(2)29/h3,6-9,11,15,18H,4-5,10,12-14H2,1-2H3,(H,25,29)
• InChIKey: KXTRGORDEHKOEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11777024
• LogD (pH = 7.4): 1.873858
• Log P: 2.9682286
• 摩尔折射率: 115.0284 cm^3
• 极化性: 45.223038 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.14
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6