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

• ChemBase ID: 325950
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(c(nn(c1)CC=C)C)CNC(Cc1ncccc1C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(Cc1ncccc1C)C)C
• InChI: InChI=1S/C17H24N4/c1-5-9-21-12-16(15(4)20-21)11-19-14(3)10-17-13(2)7-6-8-18-17/h5-8,12,14,19H,1,9-11H2,2-4H3
• InChIKey: JROKBLJSMCUZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54324377
• LogD (pH = 7.4): 0.86525834
• Log P: 2.5773563
• Molar Refractivity: 98.0565 cm^3
• Polarizability: 33.47153 Å^3
• Polar Surface Area: 42.74 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: 1.98
• LOG S: -0.65
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7