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

• ChemBase编号: 690931
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1nc(no1)C1CC1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-17(14(2)25(22-13)16-7-5-4-6-8-16)11-19(26)24(3)12-18-21-20(23-27-18)15-9-10-15/h4-8,15H,9-12H2,1-3H3
• InChIKey: KYMZKFFDQISTSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5890486
• LogD (pH = 7.4): 2.5899389
• Log P: 2.58995
• 摩尔折射率: 103.6634 cm^3
• 极化性: 38.925194 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6