2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 551008
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(ncc(c1)CN(C(=O)CN(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-18(2)12-16(21)19(3)10-13-9-17-20(11-13)14-6-5-7-15(8-14)22-4/h5-9,11H,10,12H2,1-4H3
• InChIKey: IDJQCWMPQFEKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• Synonyms: N~1~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~,N~2~-trimethylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0291808
• LogD (pH = 7.4): 0.60774916
• Log P: 0.96118265
• Molar Refractivity: 87.1258 cm^3
• Polarizability: 33.70271 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -2.03
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6