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

• ChemBase编号: 570425
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCOc1ccccc1F
• InChI: InChI=1S/C15H16FN3O2/c16-11-5-1-2-7-13(11)21-9-8-17-15(20)14-10-4-3-6-12(10)18-19-14/h1-2,5,7H,3-4,6,8-9H2,(H,17,20)(H,18,19)
• InChIKey: NDXBBLVPRCVZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.037968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.296123
• LogD (pH = 7.4): 2.2961261
• Log P: 2.2961273
• 摩尔折射率: 77.0298 cm^3
• 极化性: 28.301052 Å^3
• 极化表面积: 67.01 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: 1.47
• LOG S: -2.57
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5