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

• ChemBase编号: 742314
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H17FN4O3/c19-11-4-6-12(7-5-11)25-10-17-21-16(9-26-17)18(24)20-8-15-13-2-1-3-14(13)22-23-15/h4-7,9H,1-3,8,10H2,(H,20,24)(H,22,23)
• InChIKey: YQPPPSYCFKDTLE-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-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)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: 12.041928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0397696
• LogD (pH = 7.4): 2.0398722
• Log P: 2.0398824
• 摩尔折射率: 91.6802 cm^3
• 极化性: 33.925224 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: 2.22
• LOG S: -4.8
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6