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

• ChemBase编号: 478940
• 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)COc1cc(F)ccc1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C17H17FN4O2S/c1-2-12-10-25-16(20-12)8-19-17(23)15-7-13(21-22-15)9-24-14-5-3-4-11(18)6-14/h3-7,10H,2,8-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: CRNOHTUYNVFLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6552086
• LogD (pH = 7.4): 2.6471865
• Log P: 2.6554399
• 摩尔折射率: 92.8846 cm^3
• 极化性: 34.6628 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: 2.12
• LOG S: -3.64
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7