5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 495115
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(c2cc(no2)C(=O)NCCCn2cncc2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C15H18N6O2/c1-11-12(9-18-20(11)2)14-8-13(19-23-14)15(22)17-4-3-6-21-7-5-16-10-21/h5,7-10H,3-4,6H2,1-2H3,(H,17,22)
• InChIKey: XLCGQIBZVGNYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[3-(imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.702305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5734314
• LogD (pH = 7.4): -0.10917594
• Log P: -0.040507577
• 摩尔折射率: 96.9758 cm^3
• 极化性: 32.4094 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.24
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6