N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 686541
• 分子式: C17H17F3N6O2
• 平均质量: 394.3510896
• 单一同位素质量: 394.13650847
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C17H17F3N6O2/c1-11(7-26-10-21-9-22-26)23-16(27)15-6-13(24-25-15)8-28-14-4-2-3-12(5-14)17(18,19)20/h2-6,9-11H,7-8H2,1H3,(H,23,27)(H,24,25)
• InChIKey: VCWHBSQPBPEFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0615406
• LogD (pH = 7.4): 2.0536768
• Log P: 2.0618842
• 摩尔折射率: 106.8608 cm^3
• 极化性: 34.40615 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.61
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7