2-({[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase编号: 599426
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-10-14(2)16(17(11-13)22-9-7-8-19-22)12-21(6)15(3)18(23)20(4)5/h7-11,15H,12H2,1-6H3
• InChIKey: ITQRHECPTQWKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• 别名: 2-[[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.363671
• LogD (pH = 7.4): 2.1101704
• Log P: 2.7144608
• 摩尔折射率: 95.2389 cm^3
• 极化性: 36.568977 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5