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

• ChemBase编号: 407612
• 分子式: C13H14F3N5O2
• 平均质量: 329.2777696
• 单一同位素质量: 329.10995937
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CCc1nc(C(F)(F)F)on1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)CCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c1-21(6-5-9-17-12(23-20-9)13(14,15)16)11(22)10-7-3-2-4-8(7)18-19-10/h2-6H2,1H3,(H,18,19)
• InChIKey: ROXCJZNATAQHQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0755546
• LogD (pH = 7.4): 2.0755584
• Log P: 2.0755587
• 摩尔折射率: 76.0476 cm^3
• 极化性: 26.363108 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5