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

• ChemBase ID: 728651
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCC(c1ccccc1)O)C)C
• InChI: InChI=1S/C18H25N3O/c1-4-11-21-14-17(15(2)19-21)13-20(3)12-10-18(22)16-8-6-5-7-9-16/h4-9,14,18,22H,1,10-13H2,2-3H3
• InChIKey: IDISSWRUKPPPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27921185
• LogD (pH = 7.4): 1.4950011
• Log P: 2.3592205
• Molar Refractivity: 102.6988 cm^3
• Polarizability: 35.138203 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -2.48
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8