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

• ChemBase编号: 333747
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O/c24-17(15-12-7-4-8-13(12)20-22-15)18-10-9-14-19-16(23-21-14)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,24)(H,20,22)(H,19,21,23)
• InChIKey: YSFHDMGKDPIHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.770772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4622881
• LogD (pH = 7.4): 2.4449444
• Log P: 2.4625351
• 摩尔折射率: 103.1728 cm^3
• 极化性: 34.099617 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.35
• LOG S: -2.7
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5