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

• ChemBase编号: 491855
• 分子式: C16H17FN6O2
• 平均质量: 344.3435832
• 单一同位素质量: 344.13970203
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cn1cncn1
• InChI: InChI=1S/C16H17FN6O2/c1-11(7-23-10-18-9-19-23)20-16(24)15-6-13(21-22-15)8-25-14-4-2-3-12(17)5-14/h2-6,9-11H,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RPQHLXHQLDFVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-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): 1.3263942
• LogD (pH = 7.4): 1.3185303
• Log P: 1.3267378
• 摩尔折射率: 101.1035 cm^3
• 极化性: 32.9113 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.51
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7