3-(3-methoxyphenyl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 410197
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-7-6-10-22-18(14)11-15(2)25(3)21(26)20-13-19(23-24-20)16-8-5-9-17(12-16)27-4/h5-10,12-13,15H,11H2,1-4H3,(H,23,24)
• InChIKey: ZTPHJCLYEDFXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-methyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3319025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9968107
• LogD (pH = 7.4): 3.119268
• Log P: 3.1261096
• Molar Refractivity: 105.815 cm^3
• Polarizability: 41.274937 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -1.85
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6