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

• ChemBase编号: 658370
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C17H21N3O2/c1-4-10-20-12-15(13(2)19-20)11-18-16(17(21)22-3)14-8-6-5-7-9-14/h4-9,12,16,18H,1,10-11H2,2-3H3/t16-/m0/s1
• InChIKey: DGFNTLKYYVEUKF-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2885106
• LogD (pH = 7.4): 2.3810644
• Log P: 2.3823814
• 摩尔折射率: 97.1752 cm^3
• 极化性: 33.423424 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.83
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8