{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine

• ChemBase ID: 407633
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1(c(c(cn1)C(NCc1ncccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccccn1)C
• InChI: InChI=1S/C19H22N4O/c1-14(21-12-16-6-4-5-11-20-16)19-13-22-23(15(19)2)17-7-9-18(24-3)10-8-17/h4-11,13-14,21H,12H2,1-3H3
• InChIKey: ANVIEARNEPFTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine
• Synonyms: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.70924306
• LogD (pH = 7.4): 2.3251264
• Log P: 2.6641507
• Molar Refractivity: 95.6329 cm^3
• Polarizability: 37.44585 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.0
• LOG S: -3.93
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5