3-(2-chlorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole

• ChemBase ID: 753128
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1c(Cl)cccc1)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCCC1
• InChI: InChI=1S/C21H22ClN3O/c1-26-18-10-8-17(9-11-18)25-15-16(14-24-12-4-5-13-24)21(23-25)19-6-2-3-7-20(19)22/h2-3,6-11,15H,4-5,12-14H2,1H3
• InChIKey: TXHCGMOSGHXVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)pyrazole
• Synonyms: 3-(2-chlorophenyl)-1-(4-methoxyphenyl)-4-(1-pyrrolidinylmethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.115249
• LogD (pH = 7.4): 3.8826785
• Log P: 4.885708
• Molar Refractivity: 106.5356 cm^3
• Polarizability: 42.78893 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.39
• LOG S: -4.62
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5