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

• ChemBase编号: 508205
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NCc1cn(nc1C)CC=C)CO
• InChI: InChI=1S/C13H23N3OS/c1-4-6-16-9-12(11(2)15-16)8-14-13(10-17)5-7-18-3/h4,9,13-14,17H,1,5-8,10H2,2-3H3/t13-/m0/s1
• InChIKey: YNUUUHQGLFTMAP-ZDUSSCGKSA-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)-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.118517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.748789
• LogD (pH = 7.4): -0.17000546
• Log P: 1.1999761
• 摩尔折射率: 89.7634 cm^3
• 极化性: 30.430601 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -0.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9