1-ethyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 841470
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C)C(C)C
• InChI: InChI=1S/C20H24FN5O/c1-5-26-18(10-17(24-26)13(2)3)20(27)25(4)12-15-11-22-23-19(15)14-6-8-16(21)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,22,23)
• InChIKey: SOQPEZPERFAHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-5-isopropyl-N-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0892138
• LogD (pH = 7.4): 3.0893555
• Log P: 3.0893853
• 摩尔折射率: 115.7823 cm^3
• 极化性: 39.694923 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6