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

• ChemBase编号: 400682
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)C(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H25N5O2/c1-5-22(10-15-18-16(24-20-15)12-7-6-8-12)17(23)14-9-13(11(2)3)19-21(14)4/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: ITDYIBQJESYHHY-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-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5365705
• LogD (pH = 7.4): 2.5366428
• Log P: 2.5366437
• 摩尔折射率: 103.4325 cm^3
• 极化性: 34.017 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: 0.68
• LOG S: -2.2
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6