3-({2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 857062
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: c1(nc(no1)Cn1c(ncc1)c1cc(n2nccc2)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)Cn1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H13N7O2/c17-14(24)16-20-13(21-25-16)10-22-8-6-18-15(22)11-3-1-4-12(9-11)23-7-2-5-19-23/h1-9H,10H2,(H2,17,24)
• InChIKey: UKJAZFXZLAXNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7153617
• LogD (pH = 7.4): 1.269113
• Log P: 1.2872273
• 摩尔折射率: 100.6678 cm^3
• 极化性: 33.823795 Å^3
• 极化表面积: 117.65 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: 1
• Log P: 0.19
• LOG S: -3.12
• 极化表面积: 117.65 Å^2
• 可自由旋转的化学键: 5