5-(3-fluorophenoxymethyl)-N-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 703409
• 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)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F)(C)C
• InChI: InChI=1S/C16H20FN3O3/c1-16(2,10-21)9-18-15(22)14-7-12(19-20-14)8-23-13-5-3-4-11(17)6-13/h3-7,21H,8-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PMIDLGCXXHMVDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7085298
• LogD (pH = 7.4): 1.7005244
• Log P: 1.7086343
• 摩尔折射率: 84.4352 cm^3
• 极化性: 31.652859 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 0.39
• LOG S: -1.88
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7