N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}amino)acetamide

• ChemBase编号: 683654
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1noc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-5-25-15(4)20(14(3)23-25)22-19(26)12-21-11-17-10-18(27-24-17)16-8-6-13(2)7-9-16/h6-10,21H,5,11-12H2,1-4H3,(H,22,26)
• InChIKey: BRULUFFWBFYEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}amino)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[5-(4-methylphenyl)isoxazol-3-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.431528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.846333
• LogD (pH = 7.4): 2.0040755
• Log P: 2.0861444
• 摩尔折射率: 118.0358 cm^3
• 极化性: 40.803047 Å^3
• 极化表面积: 84.98 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7