methyl 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate

• ChemBase编号: 409577
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(nn(c2c1CCC2)Cc1nc(oc1C)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1CCC2)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C17H17N3O4/c1-10-12(18-16(24-10)14-7-4-8-23-14)9-20-13-6-3-5-11(13)15(19-20)17(21)22-2/h4,7-8H,3,5-6,9H2,1-2H3
• InChIKey: UKBDFBVUHFLXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• 别名: methyl 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3946261
• LogD (pH = 7.4): 2.3946269
• Log P: 2.394627
• 摩尔折射率: 106.9694 cm^3
• 极化性: 32.53066 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5