N-(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 590480
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(nc(c(c1)CN1CC(NC(=O)C)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-14-10-19(15(2)29-14)22-17(11-26-9-8-18(13-26)24-16(3)28)12-27(25-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13H2,1-3H3,(H,24,28)
• InChIKey: AROHIQCDHNCJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.234958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9481434
• LogD (pH = 7.4): 3.677355
• Log P: 4.2184668
• 摩尔折射率: 115.1216 cm^3
• 极化性: 45.083603 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5