N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 720091
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C17H16F3N5O/c1-10(12-8-13(22-21-12)11-6-4-3-5-7-11)25(2)16(26)14-9-15(24-23-14)17(18,19)20/h3-10H,1-2H3,(H,21,22)(H,23,24)
• InChIKey: YTDLSBPDDRAJQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.332813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0045764
• LogD (pH = 7.4): 2.9585266
• Log P: 3.0052419
• 摩尔折射率: 91.3818 cm^3
• 极化性: 33.894707 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.92
• LOG S: -3.49
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5