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

• ChemBase编号: 671145
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nn(c2c1CCC2)Cc1nc(c2sc(cc2)C)oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2c1CCC2)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C18H19N3O3S/c1-10-7-8-15(25-10)17-19-13(11(2)24-17)9-21-14-6-4-5-12(14)16(20-21)18(22)23-3/h7-8H,4-6,9H2,1-3H3
• InChIKey: OYBXHHPGXJKVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate
• 别名: methyl 1-{[5-methyl-2-(5-methyl-2-thienyl)-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): 3.7573874
• LogD (pH = 7.4): 3.757389
• Log P: 3.757389
• 摩尔折射率: 116.5247 cm^3
• 极化性: 36.068012 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.66
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5