N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 430606
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H18FN5O2/c1-2-23-10-12(9-20-23)8-19-17(24)15-7-13(21-22-15)11-25-16-6-4-3-5-14(16)18/h3-7,9-10H,2,8,11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: HMRIRELUSBERJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8760614
• LogD (pH = 7.4): 1.8680342
• Log P: 1.8762425
• 摩尔折射率: 102.7828 cm^3
• 极化性: 33.66658 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.67
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6