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

• ChemBase编号: 438502
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-6-7-13(2)19(8-12)26-11-14-9-17(24-27-14)20(25)21-10-18-15-4-3-5-16(15)22-23-18/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: BIUXGEYIAHZRFL-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-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.009202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1933992
• LogD (pH = 7.4): 3.193501
• Log P: 3.193512
• 摩尔折射率: 102.8293 cm^3
• 极化性: 37.705715 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: 2.95
• LOG S: -6.07
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6