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

• ChemBase ID: 549014
• Molecular Formular: C23H24ClN5O
• Molecular Mass: 421.92256
• Monoisotopic Mass: 421.16693809
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCCn1cncc1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCCn1ccnc1
• InChI: InChI=1S/C23H24ClN5O/c1-30-20-9-7-19(8-10-20)29-16-18(15-25-11-4-13-28-14-12-26-17-28)23(27-29)21-5-2-3-6-22(21)24/h2-3,5-10,12,14,16-17,25H,4,11,13,15H2,1H3
• InChIKey: XQPZUGBRDVZFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34439623
• LogD (pH = 7.4): 1.8234847
• Log P: 4.063749
• Molar Refractivity: 120.5058 cm^3
• Polarizability: 47.98482 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: 4.32
• LOG S: -5.5
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8