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

• ChemBase编号: 778832
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H19N5O/c24-18(17-14-8-4-9-15(14)21-22-17)20-16(12-23-11-5-10-19-23)13-6-2-1-3-7-13/h1-3,5-7,10-11,16H,4,8-9,12H2,(H,20,24)(H,21,22)
• InChIKey: BCCUVUYHVSEWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.00615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5230618
• LogD (pH = 7.4): 2.523194
• Log P: 2.5231967
• 摩尔折射率: 103.5364 cm^3
• 极化性: 34.297737 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: 1.98
• LOG S: -3.23
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5