methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(5-phenyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 720336
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5/c1-4-10-24-13-17(15(2)22-24)12-23(3)14-18-11-19(21-20-18)16-8-6-5-7-9-16/h4-9,11,13H,1,10,12,14H2,2-3H3,(H,20,21)
• InChIKey: MSLCIBMRZXFOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.519517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8429532
• LogD (pH = 7.4): 2.8310373
• Log P: 2.8824782
• Molar Refractivity: 110.0498 cm^3
• Polarizability: 38.62869 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.14
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7