1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 399531
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCCC1c1nccs1
• InChI: InChI=1S/C15H18N4OS/c20-15(13-10-4-3-5-11(10)17-18-13)19-8-2-1-6-12(19)14-16-7-9-21-14/h7,9,12H,1-6,8H2,(H,17,18)
• InChIKey: LZMCNJMMWAPJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.894723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2516377
• LogD (pH = 7.4): 2.2518044
• Log P: 2.2518065
• 摩尔折射率: 82.1932 cm^3
• 极化性: 30.513868 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2