{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase ID: 449796
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(n[nH]c1)c1ccc(cc1)Cl)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H20ClN5O/c1-24(11-16-21-18(25-23-16)13-3-2-4-13)10-14-9-20-22-17(14)12-5-7-15(19)8-6-12/h5-9,13H,2-4,10-11H2,1H3,(H,20,22)
• InChIKey: BJYMOKFITVGQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC Traditional name: {[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• Synonyms: 1-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7572112
• LogD (pH = 7.4): 4.171737
• Log P: 4.180676
• Molar Refractivity: 99.0374 cm^3
• Polarizability: 38.253872 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -3.66
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6