N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide

• ChemBase编号: 834165
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1noc(c1)C1CC1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C21H24N4O2/c1-14-19(15(2)25(22-14)18-7-5-4-6-8-18)12-21(26)24(3)13-17-11-20(27-23-17)16-9-10-16/h4-8,11,16H,9-10,12-13H2,1-3H3
• InChIKey: OOBMETBNAILBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4610722
• LogD (pH = 7.4): 2.4619634
• Log P: 2.4619746
• 摩尔折射率: 104.9596 cm^3
• 极化性: 39.791256 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6