methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 849018
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: n1(nccc1)c1cc(c(CN(CCc2ccncc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)CCc1ccncc1
• InChI: InChI=1S/C19H22N4/c1-16-14-19(23-12-3-9-21-23)5-4-18(16)15-22(2)13-8-17-6-10-20-11-7-17/h3-7,9-12,14H,8,13,15H2,1-2H3
• InChIKey: AGJMNLIJESSCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: methyl({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine
• Synonyms: N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-pyridin-4-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2213843
• LogD (pH = 7.4): 1.3216425
• Log P: 3.3093443
• Molar Refractivity: 95.2143 cm^3
• Polarizability: 36.729927 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -1.65
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6