(2S)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanamide

• ChemBase编号: 596568
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-3-9-21-12-15(13(2)20-21)11-19-16(17(18)22)10-14-7-5-4-6-8-14/h3-8,12,16,19H,1,9-11H2,2H3,(H2,18,22)/t16-/m0/s1
• InChIKey: YPRYPRMAFLLMKT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanamide
• IUPAC传统名: (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-3-phenylpropanamide
• 别名: (2S)-2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.95431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6328267
• LogD (pH = 7.4): 1.0930668
• Log P: 1.718206
• 摩尔折射率: 98.9833 cm^3
• 极化性: 33.87483 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.39
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 8