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

• ChemBase编号: 664073
• 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)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H18FN5O2/c1-2-23-8-7-19-16(23)10-20-17(24)14-9-12(21-22-14)11-25-15-6-4-3-5-13(15)18/h3-9H,2,10-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GTPGLAQGPZBRLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0893154
• LogD (pH = 7.4): 1.6019342
• Log P: 1.626755
• 摩尔折射率: 91.0579 cm^3
• 极化性: 33.673737 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: 1.94
• LOG S: -5.18
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6