N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 695009
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(c(c1)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cc(c(n1)c1ccccc1F)C
• InChI: InChI=1S/C20H24FN5O/c1-13-11-26(24-19(13)14-8-6-7-9-15(14)21)12-18(27)22-17-10-16(20(2,3)4)23-25(17)5/h6-11H,12H2,1-5H3,(H,22,27)
• InChIKey: YAXGTBNLRSKDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-[3-(2-fluorophenyl)-4-methylpyrazol-1-yl]acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.052544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.450289
• LogD (pH = 7.4): 4.450642
• Log P: 4.450648
• 摩尔折射率: 125.7957 cm^3
• 极化性: 39.83496 Å^3
• 极化表面积: 64.74 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: 3.59
• LOG S: -4.96
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5