N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 832078
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)CC)cn(nc1)C(C)C
• Canonical SMILES: CCN(C(=O)c1cnn(c1)C(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H23N5O2/c1-4-20(16(22)13-8-17-21(9-13)11(2)3)10-14-18-15(23-19-14)12-6-5-7-12/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: ZVZLXBYPBICPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0349233
• LogD (pH = 7.4): 2.0349352
• Log P: 2.0349355
• 摩尔折射率: 98.9295 cm^3
• 极化性: 32.261387 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.84
• LOG S: -2.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6