1-ethyl-N-methyl-3-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 527008
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1onc(c1)c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C21H26N4O2/c1-5-25-20(12-17(22-25)11-15(2)3)21(26)24(4)14-18-13-19(23-27-18)16-9-7-6-8-10-16/h6-10,12-13,15H,5,11,14H2,1-4H3
• InChIKey: IMETYORHKQOWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5814173
• LogD (pH = 7.4): 3.5814955
• Log P: 3.5814965
• 摩尔折射率: 117.5236 cm^3
• 极化性: 41.072666 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7