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

• ChemBase ID: 501368
• Molecular Formular: C20H22ClN3O
• Molecular Mass: 355.86118
• Monoisotopic Mass: 355.14514002
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(C)C
• InChI: InChI=1S/C20H22ClN3O/c1-14(2)22-12-15-13-24(16-8-10-17(25-3)11-9-16)23-20(15)18-6-4-5-7-19(18)21/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: IDRRHSLVXZOLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6785815
• LogD (pH = 7.4): 2.6581519
• Log P: 4.8702455
• Molar Refractivity: 102.8673 cm^3
• Polarizability: 41.681747 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -4.75
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4