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

• ChemBase编号: 526355
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H18FN3O2/c1-10(2)8-17-15(20)14-7-12(18-19-14)9-21-13-5-3-4-11(16)6-13/h3-7,10H,8-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: SNTGXKGZAKSDRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6113002
• LogD (pH = 7.4): 2.6033015
• Log P: 2.6114047
• 摩尔折射率: 78.2624 cm^3
• 极化性: 29.1591 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.61
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6