N-(3,3-dimethylbutyl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 817184
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCC(C)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCC(C)(C)C
• InChI: InChI=1S/C17H22FN3O2/c1-17(2,3)7-8-19-16(22)15-10-13(20-21-15)11-23-14-6-4-5-12(18)9-14/h4-6,9-10H,7-8,11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: FTRLYEDNNYMBRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2779624
• LogD (pH = 7.4): 3.2699683
• Log P: 3.2780666
• 摩尔折射率: 87.4155 cm^3
• 极化性: 32.82336 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.57
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7