3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 435762
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c1-25-9-3-6-16(25)14-11-15(24-23-14)17(26)22-8-7-12-4-2-5-13(10-12)18(19,20)21/h2-6,9-11H,7-8H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KYHGJPVKVCUUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377363
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4192998
• LogD (pH = 7.4): 3.4149275
• Log P: 3.419367
• 摩尔折射率: 93.2365 cm^3
• 极化性: 34.663654 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.6
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6