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

• ChemBase ID: 776748
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-3-phenylpropanoate
• Synonyms: methyl (2S)-2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-phenylpropanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.297283
• LogD (pH = 7.4): 2.663642
• Log P: 2.6710427
• Molar Refractivity: 101.9302 cm^3
• Polarizability: 35.27009 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -2.64
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 9