5-(3-fluorophenoxymethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 384346
• 分子式: C20H17FN6O2
• 平均质量: 392.3863832
• 单一同位素质量: 392.13970203
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H17FN6O2/c21-15-5-3-6-17(8-15)29-11-16-9-18(26-25-16)20(28)23-10-14-4-1-2-7-19(14)27-13-22-12-24-27/h1-9,12-13H,10-11H2,(H,23,28)(H,25,26)
• InChIKey: NNKNDDRNTWIEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4906704
• LogD (pH = 7.4): 2.4826663
• Log P: 2.4908733
• 摩尔折射率: 106.6666 cm^3
• 极化性: 39.408348 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: 3.32
• LOG S: -5.75
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7