N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 578394
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H17FN4O2S/c1-2-11-10-25-16(20-11)8-19-17(23)14-7-12(21-22-14)9-24-15-6-4-3-5-13(15)18/h3-7,10H,2,8-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: PFPMUDOJISNLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6552086
• LogD (pH = 7.4): 2.6471856
• Log P: 2.6554399
• 摩尔折射率: 92.8846 cm^3
• 极化性: 34.66312 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7