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

• ChemBase编号: 760536
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(c2c(F)cccc2)n[nH]c1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1C)C(NC(=O)c1c[nH]nc1c1ccccc1F)C
• InChI: InChI=1S/C23H22FN5O/c1-14-8-4-7-11-21(14)29-16(3)18(13-26-29)15(2)27-23(30)19-12-25-28-22(19)17-9-5-6-10-20(17)24/h4-13,15H,1-3H3,(H,25,28)(H,27,30)
• InChIKey: BMEQNBXOGLQCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.589683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4669194
• LogD (pH = 7.4): 4.4403887
• Log P: 4.4673734
• 摩尔折射率: 116.2851 cm^3
• 极化性: 44.45876 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -7.45
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5