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

• ChemBase编号: 572562
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-2-7-17(8-9-17)19-16(22)14-10-12(20-21-14)11-23-15-6-4-3-5-13(15)18/h3-6,10H,2,7-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: FWXYJOKRBOFVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0802274
• LogD (pH = 7.4): 3.0720823
• Log P: 3.0803337
• 摩尔折射率: 85.4926 cm^3
• 极化性: 32.10689 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: 1.97
• LOG S: -3.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7