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

• ChemBase编号: 382735
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H17FN4OS/c19-12-6-4-11(5-7-12)14-10-15(23-22-14)18(24)20-9-8-17-21-13-2-1-3-16(13)25-17/h4-7,10H,1-3,8-9H2,(H,20,24)(H,22,23)
• InChIKey: DUWXYJKIMQECIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 94.8215 cm^3
• 极化性: 36.283367 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.432998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1541445
• LogD (pH = 7.4): 3.1510923
• Log P: 3.155011