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

• ChemBase编号: 776748
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C18H23N3O2/c1-4-10-21-13-16(14(2)20-21)12-19-17(18(22)23-3)11-15-8-6-5-7-9-15/h4-9,13,17,19H,1,10-12H2,2-3H3/t17-/m0/s1
• InChIKey: MDJMJMWAPRHNHM-KRWDZBQOSA-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)-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-3-phenylpropanoate
• 别名: methyl (2S)-2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-phenylpropanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.297283
• LogD (pH = 7.4): 2.663642
• Log P: 2.6710427
• 摩尔折射率: 101.9302 cm^3
• 极化性: 35.27009 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.64
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9