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

• ChemBase编号: 527141
• 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(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N5O/c1-12(13-6-2-3-9-16(13)23-11-5-10-19-23)20-18(24)17-14-7-4-8-15(14)21-22-17/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: JZFNNAAEKLGASM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.014206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7361815
• LogD (pH = 7.4): 2.7362406
• Log P: 2.7362423
• 摩尔折射率: 93.6543 cm^3
• 极化性: 34.967163 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4