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

• ChemBase编号: 778649
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C18H22N6O3/c1-4-26-10-9-24-15(11-13(2)21-24)18(25)23(3)12-16-20-17(22-27-16)14-7-5-6-8-19-14/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: PJGZERHMXRRPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.09309
• LogD (pH = 7.4): 1.0931942
• Log P: 1.0931956
• 摩尔折射率: 121.5322 cm^3
• 极化性: 37.548325 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 8