butyl[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 457487
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: c1(nn(cc1Cl)C)CN(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(Cc1nn(cc1Cl)C)Cc1ccco1
• InChI: InChI=1S/C14H20ClN3O/c1-3-4-7-18(9-12-6-5-8-19-12)11-14-13(15)10-17(2)16-14/h5-6,8,10H,3-4,7,9,11H2,1-2H3
• InChIKey: CXHSCXJYJPUELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: butyl[(4-chloro-1-methylpyrazol-3-yl)methyl](furan-2-ylmethyl)amine
• Synonyms: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-furylmethyl)butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3614542
• LogD (pH = 7.4): 3.1102974
• Log P: 3.136638
• Molar Refractivity: 88.6638 cm^3
• Polarizability: 29.834015 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -3.28
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 7