5-(2-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 789431
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C(c1nccs1)C
• InChI: InChI=1S/C17H17FN4O2S/c1-11(16-19-7-8-25-16)22(2)17(23)14-9-12(20-21-14)10-24-15-6-4-3-5-13(15)18/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: AIGVUVSHCNBFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6157944
• LogD (pH = 7.4): 2.6150796
• Log P: 2.615974
• 摩尔折射率: 93.0568 cm^3
• 极化性: 34.742794 Å^3
• 极化表面积: 71.11 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: 1.95
• LOG S: -4.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6