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

• ChemBase编号: 432128
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C16H15FN4O2S/c1-10-19-13(9-24-10)7-18-16(22)15-6-12(20-21-15)8-23-14-4-2-3-11(17)5-14/h2-6,9H,7-8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: OMSYUNRUDBDBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9538044
• LogD (pH = 7.4): 1.9466559
• Log P: 1.954904
• 摩尔折射率: 88.2577 cm^3
• 极化性: 32.837406 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.61
• LOG S: -5.46
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6