2-({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase编号: 681185
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(C(C(=O)N(C)C)C)C)n1cccn1
• InChI: InChI=1S/C17H24N4O2/c1-13(17(22)19(2)3)20(4)12-14-11-15(23-5)7-8-16(14)21-10-6-9-18-21/h6-11,13H,12H2,1-5H3
• InChIKey: FUOPFTHHIYBWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• 别名: 2-[[5-methoxy-2-(1H-pyrazol-1-yl)benzyl](methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41827068
• LogD (pH = 7.4): 1.2003964
• Log P: 1.5299469
• 摩尔折射率: 91.6197 cm^3
• 极化性: 35.542263 Å^3
• 极化表面积: 50.6 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: 2.21
• LOG S: -3.4
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6