N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 484267
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1n[nH]c2c1CCC2)CC
• InChI: InChI=1S/C14H19N5O3/c1-3-19(7-12-15-11(8-21-2)18-22-12)14(20)13-9-5-4-6-10(9)16-17-13/h3-8H2,1-2H3,(H,16,17)
• InChIKey: ITTNLXHGJRHEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94027966
• LogD (pH = 7.4): 0.94028336
• Log P: 0.94028354
• 摩尔折射率: 81.54 cm^3
• 极化性: 29.349339 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.33
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6