N-[2-(quinolin-8-yloxy)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 403508
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C18H18N4O2/c23-18(17-13-6-2-7-14(13)21-22-17)20-10-11-24-15-8-1-4-12-5-3-9-19-16(12)15/h1,3-5,8-9H,2,6-7,10-11H2,(H,20,23)(H,21,22)
• InChIKey: GTTRAPHLWFYXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(quinolin-8-yloxy)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(quinolin-8-yloxy)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(quinolin-8-yloxy)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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3101149
• LogD (pH = 7.4): 2.3110669
• Log P: 2.31108
• 摩尔折射率: 90.7347 cm^3
• 极化性: 35.186935 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.17
• LOG S: -2.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5