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

• ChemBase编号: 343637
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C19H27N7O2/c1-10(2)8-16-21-19(28-24-16)12(4)20-18(27)15-9-14(23-26(15)7)17-11(3)22-25(6)13(17)5/h9-10,12H,8H2,1-7H3,(H,20,27)
• InChIKey: MLPHWNQGMJDIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0741336
• LogD (pH = 7.4): 2.075147
• Log P: 2.0751598
• 摩尔折射率: 129.6733 cm^3
• 极化性: 40.4833 Å^3
• 极化表面积: 103.66 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.9
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6