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

• ChemBase编号: 830785
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@H](C(=O)N)C(C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C13H22N4O/c1-5-6-17-8-11(10(4)16-17)7-15-12(9(2)3)13(14)18/h5,8-9,12,15H,1,6-7H2,2-4H3,(H2,14,18)/t12-/m0/s1
• InChIKey: LQIIJDNJCDLJOC-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.990698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5618961
• LogD (pH = 7.4): 0.17237802
• Log P: 0.94937485
• 摩尔折射率: 83.3599 cm^3
• 极化性: 27.959003 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.62
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7