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

• ChemBase编号: 363138
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(ncc(c1)CN(C(C(=O)N(C)C)C)C)c1cc(ccc1)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-13-7-6-8-16(9-13)21-12-15(10-18-21)11-20(5)14(2)17(22)19(3)4/h6-10,12,14H,11H2,1-5H3
• InChIKey: XMCYHFLDGVXLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8838266
• LogD (pH = 7.4): 2.104028
• Log P: 2.2010396
• 摩尔折射率: 90.1977 cm^3
• 极化性: 34.8023 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: 2.03
• LOG S: -3.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5