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

• ChemBase编号: 589099
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c1-24-8-4-6-14(24)12-9-13(23-22-12)16(25)21-10-11-5-2-3-7-15(11)26-17(18,19)20/h2-9H,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: QYUDECSJFZHXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 85.5781 cm^3
• 极化性: 33.587616 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.372471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.683901
• LogD (pH = 7.4): 3.6794794
• Log P: 3.683969

Provided by Chembridge

• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.01