2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 492791
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cn(nc1)c1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C18H22N6O2/c1-11-16(12(2)23-22-11)17(19)18(25)20-8-13-9-21-24(10-13)14-6-4-5-7-15(14)26-3/h4-7,9-10,17H,8,19H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: QMLQIPZCYDEFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.563124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3671461
• LogD (pH = 7.4): 0.20062695
• Log P: 0.49342313
• Molar Refractivity: 99.9463 cm^3
• Polarizability: 38.107292 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -2.73
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 6