[(3-chloropyridin-4-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 863322
• Molecular Formular: C13H17ClN4
• Molecular Mass: 264.75388
• Monoisotopic Mass: 264.11417424
• SMILES: n1n(ccc1)CCCN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)CCCn1cccn1
• InChI: InChI=1S/C13H17ClN4/c1-17(7-3-9-18-8-2-5-16-18)11-12-4-6-15-10-13(12)14/h2,4-6,8,10H,3,7,9,11H2,1H3
• InChIKey: CNVZXKYCOWMIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloropyridin-4-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: [(3-chloropyridin-4-yl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-[(3-chloropyridin-4-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.53680253
• LogD (pH = 7.4): 1.1516795
• Log P: 1.5905555
• Molar Refractivity: 85.1064 cm^3
• Polarizability: 28.366764 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: 1.81
• LOG S: -1.67
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6