1-ethyl-N,3-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 664954
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2noc(c2)c2ccccc2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(Cc1noc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-4-22-12-16(13(2)19-22)18(23)21(3)11-15-10-17(24-20-15)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3
• InChIKey: LBPZLIRUHYDGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,3-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N,3-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N,3-dimethyl-N-[(5-phenylisoxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9248582
• LogD (pH = 7.4): 1.9249916
• Log P: 1.9249933
• 摩尔折射率: 103.7194 cm^3
• 极化性: 35.54794 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.53
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5