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

• ChemBase编号: 862856
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17N5O2/c1-10-19-16(22-24-10)12-7-5-11(6-8-12)9-18-17(23)15-13-3-2-4-14(13)20-21-15/h5-8H,2-4,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: FGQAHQSIJNMBGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.022575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.469435
• LogD (pH = 7.4): 2.4694383
• Log P: 2.4694393
• 摩尔折射率: 101.3417 cm^3
• 极化性: 33.22214 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.0
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4