N-ethyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 681520
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(C(=O)N(C2CCOCC2)CC)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C18H22FN3O3/c1-2-22(14-7-9-24-10-8-14)18(23)16-11-13(20-21-16)12-25-17-6-4-3-5-15(17)19/h3-6,11,14H,2,7-10,12H2,1H3,(H,20,21)
• InChIKey: BJKOCXFJISNRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-[(2-fluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9087591
• LogD (pH = 7.4): 1.907887
• Log P: 1.9087715
• 摩尔折射率: 92.639 cm^3
• 极化性: 34.667503 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: 0.6
• LOG S: -2.25
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6