3-{1-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-methylformamido}propanamide

• ChemBase ID: 571537
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CCC(=O)N)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCC(=O)N)C
• InChI: InChI=1S/C15H18N4O3/c1-19(7-6-14(16)20)15(21)13-9-12(17-18-13)10-4-3-5-11(8-10)22-2/h3-5,8-9H,6-7H2,1-2H3,(H2,16,20)(H,17,18)
• InChIKey: OTVGYUUIMSGUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-methylformamido}propanamide
• IUPAC Traditional name: 3-{1-[5-(3-methoxyphenyl)-2H-pyrazol-3-yl]-N-methylformamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.335431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27880248
• LogD (pH = 7.4): 0.2739941
• Log P: 0.27888122
• Molar Refractivity: 82.3283 cm^3
• Polarizability: 32.02328 Å^3
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.14
• LOG S: -1.74
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 6