N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 794765
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c23-18(17-13-7-4-8-14(13)21-22-17)19-10-9-16-20-15(11-24-16)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H,19,23)(H,21,22)
• InChIKey: YFJZAMLDOGZTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.235856
• LogD (pH = 7.4): 3.235895
• Log P: 3.2358966
• 摩尔折射率: 94.8728 cm^3
• 极化性: 36.613537 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5