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

• ChemBase ID: 755042
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H25N3S/c1-4-11-22-14-17(15(2)20-22)13-21(18-7-8-18)12-16-5-9-19(23-3)10-6-16/h4-6,9-10,14,18H,1,7-8,11-13H2,2-3H3
• InChIKey: WQEAIKSPYUBTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6416093
• LogD (pH = 7.4): 3.3936832
• Log P: 4.0233774
• Molar Refractivity: 111.841 cm^3
• Polarizability: 38.691196 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.77
• LOG S: -3.79
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8