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

• ChemBase编号: 550836
• 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)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)CCO
• InChI: InChI=1S/C16H20FN3O3/c1-2-6-20(7-8-21)16(22)15-10-13(18-19-15)11-23-14-5-3-4-12(17)9-14/h3-5,9-10,21H,2,6-8,11H2,1H3,(H,18,19)
• InChIKey: FVMCSXBFPPWZCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7799935
• LogD (pH = 7.4): 1.7791251
• Log P: 1.7800058
• 摩尔折射率: 84.9798 cm^3
• 极化性: 31.65281 Å^3
• 极化表面积: 78.45 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: 0.44
• LOG S: -1.92
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8