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

• ChemBase编号: 763859
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1n(cc(c1c1cc(ccc1)C)CN[C@H](C(=O)N)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN[C@H](C(=O)N)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O/c1-14-7-9-19(10-8-14)25-13-18(12-23-16(3)21(22)26)20(24-25)17-6-4-5-15(2)11-17/h4-11,13,16,23H,12H2,1-3H3,(H2,22,26)/t16-/m0/s1
• InChIKey: ZSNKEDRQCYUVTC-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.971154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.374146
• LogD (pH = 7.4): 3.1070542
• Log P: 3.9171367
• 摩尔折射率: 104.915 cm^3
• 极化性: 42.055443 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 3.51
• LOG S: -3.62
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6