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

• ChemBase ID: 498933
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)C/C=C/c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H25N3/c1-3-13-23-16-19(17(2)21-23)15-22(20-11-12-20)14-7-10-18-8-5-4-6-9-18/h3-10,16,20H,1,11-15H2,2H3/b10-7+
• InChIKey: HRDXRLOYGLJNOC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6690977
• LogD (pH = 7.4): 3.412748
• Log P: 4.005076
• Molar Refractivity: 109.4007 cm^3
• Polarizability: 37.354874 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: 3.81
• LOG S: -3.69
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8