5-(2-fluorophenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 667587
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C15H18FN3O3/c1-19(7-4-8-20)15(21)13-9-11(17-18-13)10-22-14-6-3-2-5-12(14)16/h2-3,5-6,9,20H,4,7-8,10H2,1H3,(H,17,18)
• InChIKey: WUDJOXDBHPRCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.960623
• LogD (pH = 7.4): 0.95976776
• Log P: 0.9606352
• 摩尔折射率: 80.5726 cm^3
• 极化性: 29.826252 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.32
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7