N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine

• ChemBase ID: 540001
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O/c1-15(2)14-23-19-6-4-5-16(9-19)12-22(18-7-8-18)13-17-10-20-21(3)11-17/h4-6,9-11,18H,1,7-8,12-14H2,2-3H3
• InChIKey: LRFMZSKEOWNJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine
• IUPAC Traditional name: N-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1015022
• LogD (pH = 7.4): 2.8251965
• Log P: 3.3494802
• Molar Refractivity: 105.2358 cm^3
• Polarizability: 36.307167 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -3.29
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8