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

• ChemBase ID: 456313
• Molecular Formular: C19H21ClN4
• Molecular Mass: 340.84984
• Monoisotopic Mass: 340.14547437
• SMILES: n1(ncc(c1)CN(C(Cc1ncccc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4/c1-15(11-17-7-5-6-10-21-17)23(2)13-16-12-22-24(14-16)19-9-4-3-8-18(19)20/h3-10,12,14-15H,11,13H2,1-2H3
• InChIKey: IKYDXLHPEXXHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99162924
• LogD (pH = 7.4): 2.7546208
• Log P: 3.8463662
• Molar Refractivity: 98.8189 cm^3
• Polarizability: 38.64361 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -2.61
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6