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

• ChemBase编号: 457853
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H16F2N4O3/c19-11-4-2-6-15(17(11)20)26-9-16-22-14(8-27-16)18(25)21-7-13-10-3-1-5-12(10)23-24-13/h2,4,6,8H,1,3,5,7,9H2,(H,21,25)(H,23,24)
• InChIKey: IVMGRKDVPZUPEL-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-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)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: 12.041924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1824718
• LogD (pH = 7.4): 2.182574
• Log P: 2.1825843
• 摩尔折射率: 91.8966 cm^3
• 极化性: 33.708183 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.23
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6