N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 463971
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H19N5O3/c27-21(23-10-16-14-6-2-7-15(14)25-26-16)17-11-29-19(24-17)12-28-18-8-1-4-13-5-3-9-22-20(13)18/h1,3-5,8-9,11H,2,6-7,10,12H2,(H,23,27)(H,25,26)
• InChIKey: TUPFLTZAEGPMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(quinolin-8-yloxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.041925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0537977
• LogD (pH = 7.4): 2.0548131
• Log P: 2.054835
• 摩尔折射率: 105.3851 cm^3
• 极化性: 40.76365 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.94
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6