3-(4-methoxyphenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 629843
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-12-20-8-7-16(13)21-9-10-22-19(25)18-11-17(23-24-18)14-3-5-15(26-2)6-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: PTNLDYVRZNKRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6559105
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7327476
• LogD (pH = 7.4): 0.7815142
• Log P: 1.2369322
• Molar Refractivity: 101.9925 cm^3
• Polarizability: 38.717865 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.03
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7