5-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 656172
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H23N5O3/c1-3-8-21-11(2)12(10-18-21)15(22)17-7-6-14-19-16(24-20-14)13-5-4-9-23-13/h10,13H,3-9H2,1-2H3,(H,17,22)
• InChIKey: UQFWVXHAEQLCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0643189
• LogD (pH = 7.4): 1.0643626
• Log P: 1.0643634
• 摩尔折射率: 100.978 cm^3
• 极化性: 32.994698 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.19
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7