({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase ID: 680716
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: n1[nH]c(cc1C)CNCc1c(c(OC)ccc1)OCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CNCc1[nH]nc(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-12-17(22-21-15)14-20-13-16-4-3-5-18(24-2)19(16)26-11-8-23-6-9-25-10-7-23/h3-5,12,20H,6-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: IVDNPLHIVXBSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: ({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613847
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5908405
• LogD (pH = 7.4): 0.7590828
• Log P: 1.0964246
• Molar Refractivity: 102.095 cm^3
• Polarizability: 39.432003 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.81
• LOG S: -1.51
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 9