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

• ChemBase编号: 774952
• 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(c2scnc2)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C17H17FN4O2S/c1-11(16-8-19-10-25-16)22(2)17(23)15-7-13(20-21-15)9-24-14-5-3-4-12(18)6-14/h3-8,10-11H,9H2,1-2H3,(H,20,21)
• InChIKey: LSGXAJYXURNDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.522979
• LogD (pH = 7.4): 2.5221682
• Log P: 2.5230577
• 摩尔折射率: 93.4388 cm^3
• 极化性: 34.741604 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: 0.35
• LOG S: -3.44
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6