3-(3-methoxyphenyl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 765056
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCc1ccncc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-25-16-6-2-5-15(12-16)18-17(13-22-23-18)19(24)21-9-3-4-14-7-10-20-11-8-14/h2,5-8,10-13H,3-4,9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LNNVFXQAPZJAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.350439
• LogD (pH = 7.4): 2.4635756
• Log P: 2.4671812
• Molar Refractivity: 96.7596 cm^3
• Polarizability: 37.66424 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -1.96
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7