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

• ChemBase ID: 733098
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4/c1-4-13-26-16-21(19(3)24-26)15-25(14-20-10-6-5-7-11-20)17-22-18(2)9-8-12-23-22/h4-12,16H,1,13-15,17H2,2-3H3
• InChIKey: TUHBDJFWJQIXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -2.38
• Polar Surface Area: 33.95 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8737988
• LogD (pH = 7.4): 3.9632053
• Log P: 4.0312896
• Molar Refractivity: 118.8456 cm^3
• Polarizability: 41.328716 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 8