{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amine

• ChemBase ID: 698654
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-4-7-23-14-17(16(3)21-23)12-20-13-18(19-6-5-15(2)25-19)22-8-10-24-11-9-22/h4-6,14,18,20H,1,7-13H2,2-3H3
• InChIKey: GVXFSWVYGXMOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-2-furyl)-2-morpholin-4-ylethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.11
• LOG S: -2.51
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 110.8806 cm^3
• Polarizability: 38.303745 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2243515
• LogD (pH = 7.4): 0.42032105
• Log P: 1.6662669