N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 530830
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H15FN4OS/c18-11-6-4-10(5-7-11)14-9-24-15(20-14)8-19-17(23)16-12-2-1-3-13(12)21-22-16/h4-7,9H,1-3,8H2,(H,19,23)(H,21,22)
• InChIKey: DCSZAJAAGAJZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.996165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.141563
• LogD (pH = 7.4): 3.1415844
• Log P: 3.1415856
• 摩尔折射率: 90.3898 cm^3
• 极化性: 34.458237 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: 2.27
• LOG S: -3.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4