5-(2-fluorophenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 567523
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C17H20FN3O3/c1-21(10-13-5-4-8-23-13)17(22)15-9-12(19-20-15)11-24-16-7-3-2-6-14(16)18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,20)
• InChIKey: CYMXXJGFGXJUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0093544
• LogD (pH = 7.4): 2.0084937
• Log P: 2.0093665
• 摩尔折射率: 87.6696 cm^3
• 极化性: 32.838505 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6