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

• ChemBase编号: 426165
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2n[nH]c3c2CCC3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O/c1-8-7-11(15(16,17)18)21-12(20-8)5-6-19-14(24)13-9-3-2-4-10(9)22-23-13/h7H,2-6H2,1H3,(H,19,24)(H,22,23)
• InChIKey: FAJLQQIOXAVCOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2824886
• LogD (pH = 7.4): 2.2825093
• Log P: 2.2825105
• 摩尔折射率: 81.9414 cm^3
• 极化性: 29.152668 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.54
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5