5-(3-fluorophenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 316102
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O3/c1-11(2)22-7-6-18-16(21)15-9-13(19-20-15)10-23-14-5-3-4-12(17)8-14/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: OWHRRSWDMJIKGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.093404
• LogD (pH = 7.4): 2.0853667
• Log P: 2.093509
• 摩尔折射率: 84.7291 cm^3
• 极化性: 31.721935 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.39
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8