2-{3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenyl}ethan-1-amine

• ChemBase ID: 486012
• Molecular Formular: C20H23FN4
• Molecular Mass: 338.4218232
• Monoisotopic Mass: 338.19067498
• SMILES: n1(ncc(c1)CN(Cc1cc(ccc1)CCN)C)c1ccc(cc1)F
• Canonical SMILES: NCCc1cccc(c1)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN4/c1-24(13-17-4-2-3-16(11-17)9-10-22)14-18-12-23-25(15-18)20-7-5-19(21)6-8-20/h2-8,11-12,15H,9-10,13-14,22H2,1H3
• InChIKey: BBZHTEUAYIAXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{3-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]phenyl}ethanamine
• Synonyms: 2-(3-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0952556
• LogD (pH = 7.4): 0.36537522
• Log P: 3.2820659
• Molar Refractivity: 101.0198 cm^3
• Polarizability: 38.840084 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.26
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 7