5-(3-fluorophenoxymethyl)-N-(5-methylhexan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 408934
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C)C
• InChI: InChI=1S/C18H24FN3O2/c1-12(2)7-8-13(3)20-18(23)17-10-15(21-22-17)11-24-16-6-4-5-14(19)9-16/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: ZBSQGFMKYGTTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-(5-methylhexan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-(5-methylhexan-2-yl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dimethylpentyl)-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.839058
• LogD (pH = 7.4): 3.8309906
• Log P: 3.8391633
• 摩尔折射率: 91.9602 cm^3
• 极化性: 34.657494 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8