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

• ChemBase ID: 866244
• Molecular Formular: C24H29ClN4O
• Molecular Mass: 424.96626
• Monoisotopic Mass: 424.20298925
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC1CN(CC1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCN1CCC(C1)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C24H29ClN4O/c1-3-28-13-12-18(16-28)14-26-15-19-17-29(20-8-10-21(30-2)11-9-20)27-24(19)22-6-4-5-7-23(22)25/h4-11,17-18,26H,3,12-16H2,1-2H3
• InChIKey: ZRGMBGUBVCLYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2939327
• LogD (pH = 7.4): 1.0934156
• Log P: 4.538065
• Molar Refractivity: 124.0178 cm^3
• Polarizability: 49.848354 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -4.64
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6