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

• ChemBase编号: 649685
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(nn1C)CC(C)C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-10(2)7-13-9-14(22(6)20-13)16(23)18-12(5)17-19-15(21-24-17)8-11(3)4/h9-12H,7-8H2,1-6H3,(H,18,23)
• InChIKey: IOJSSVKVZAZJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.908894
• LogD (pH = 7.4): 2.9089794
• Log P: 2.9089806
• 摩尔折射率: 104.6325 cm^3
• 极化性: 34.733788 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7