N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 620669
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C21H22FN3O2/c1-21(2,13-14-7-9-16(22)10-8-14)23-20(26)19-12-18(24-25-19)15-5-4-6-17(11-15)27-3/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: GGCIFRBTKFNAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.354308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0000634
• LogD (pH = 7.4): 3.9954593
• Log P: 4.0001397
• 摩尔折射率: 103.4664 cm^3
• 极化性: 40.049473 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6