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

• ChemBase编号: 662505
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H16F2N4O3/c19-12-4-2-5-13(20)17(12)26-9-10-7-15(24-27-10)18(25)21-8-16-11-3-1-6-14(11)22-23-16/h2,4-5,7H,1,3,6,8-9H2,(H,21,25)(H,22,23)
• InChIKey: KUAGQAAMPWWECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0091915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4519603
• LogD (pH = 7.4): 2.4520621
• Log P: 2.4520729
• 摩尔折射率: 93.1797 cm^3
• 极化性: 33.7145 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: 1.64
• LOG S: -3.32
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6