N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 510694
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C17H17FN4OS/c1-11-20-15(10-24-11)7-16(23)22(2)9-13-8-19-21-17(13)12-3-5-14(18)6-4-12/h3-6,8,10H,7,9H2,1-2H3,(H,19,21)
• InChIKey: RXUYLAHUKDXRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1562374
• LogD (pH = 7.4): 2.1576512
• Log P: 2.157697
• 摩尔折射率: 91.7884 cm^3
• 极化性: 35.43991 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5