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

• ChemBase编号: 525944
• 分子式: C15H13FN4OS
• 平均质量: 316.3533232
• 单一同位素质量: 316.07941028
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C15H13FN4OS/c1-9-19-12(8-22-9)6-17-15(21)13-7-18-20-14(13)10-3-2-4-11(16)5-10/h2-5,7-8H,6H2,1H3,(H,17,21)(H,18,20)
• InChIKey: GHFVUCXQJNIGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.65997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1142797
• LogD (pH = 7.4): 2.112951
• Log P: 2.1153264
• 摩尔折射率: 82.4406 cm^3
• 极化性: 31.58005 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4