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

• ChemBase编号: 782806
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1noc(n1)CC(C)C)C)C(C)C
• InChI: InChI=1S/C17H27N5O2/c1-7-22-14(9-13(19-22)12(4)5)17(23)21(6)10-15-18-16(24-20-15)8-11(2)3/h9,11-12H,7-8,10H2,1-6H3
• InChIKey: CTDYSASXNCZECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-isopropyl-N-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): 2.7782786
• LogD (pH = 7.4): 2.7783463
• Log P: 2.7783473
• 摩尔折射率: 105.2088 cm^3
• 极化性: 34.73385 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7