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

• ChemBase编号: 766423
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCn1nc(cc1C)C(F)(F)F
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-8-7-11(14(15,16)17)21-22(8)6-5-18-13(23)12-9-3-2-4-10(9)19-20-12/h7H,2-6H2,1H3,(H,18,23)(H,19,20)
• InChIKey: LNMBDQXYJOBLNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.202209
• LogD (pH = 7.4): 2.2022157
• Log P: 2.2022169
• 摩尔折射率: 90.005 cm^3
• 极化性: 27.782337 Å^3
• 极化表面积: 75.6 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: 1.24
• LOG S: -2.65
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5