{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase ID: 520352
• Molecular Formular: C24H26ClN5O
• Molecular Mass: 435.94914
• Monoisotopic Mass: 435.18258816
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(CCn1nccc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(CCn1cccn1)C
• InChI: InChI=1S/C24H26ClN5O/c1-18(12-15-29-14-5-13-27-29)26-16-19-17-30(20-8-10-21(31-2)11-9-20)28-24(19)22-6-3-4-7-23(22)25/h3-11,13-14,17-18,26H,12,15-16H2,1-2H3
• InChIKey: OKGKSHZLULYLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[4-(pyrazol-1-yl)butan-2-yl]amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-1-yl)-2-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6074469
• LogD (pH = 7.4): 2.5591295
• Log P: 4.802978
• Molar Refractivity: 135.9765 cm^3
• Polarizability: 49.82394 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.99
• LOG S: -5.99
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8