N-[(4-ethoxyphenyl)methyl]-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopropanamine

• ChemBase ID: 694219
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)Cc1ccc(cc1)OCC)C
• InChI: InChI=1S/C20H27N3O/c1-4-12-23-15-18(16(3)21-23)14-22(19-8-9-19)13-17-6-10-20(11-7-17)24-5-2/h4,6-7,10-11,15,19H,1,5,8-9,12-14H2,2-3H3
• InChIKey: IWVJIIFTRVVPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}cyclopropanamine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-ethoxybenzyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2230144
• LogD (pH = 7.4): 2.9732773
• Log P: 3.594297
• Molar Refractivity: 110.2939 cm^3
• Polarizability: 38.15185 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -3.69
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 9