5-acetyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 731546
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H21FN4O2/c1-11-17(12(2)23-18(11)13(3)26)20(27)25(4)10-15-9-22-24-19(15)14-5-7-16(21)8-6-14/h5-9,23H,10H2,1-4H3,(H,22,24)
• InChIKey: BTKOJPNYSZQYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.533989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.280237
• LogD (pH = 7.4): 2.2803073
• Log P: 2.2803392
• 摩尔折射率: 103.6899 cm^3
• 极化性: 38.81899 Å^3
• 极化表面积: 81.85 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: 2
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5