3-(4-hydroxyphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 347930
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c24-15-6-4-13(5-7-15)16-11-17(23-22-16)18(25)21-10-2-9-20-14-3-1-8-19-12-14/h1,3-8,11-12,20,24H,2,9-10H2,(H,21,25)(H,22,23)
• InChIKey: WBMNKJBJHRGMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-[3-(pyridin-3-ylamino)propyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[3-(3-pyridinylamino)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150204
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.80872715
• LogD (pH = 7.4): 1.104091
• Log P: 1.118044
• Molar Refractivity: 97.3344 cm^3
• Polarizability: 36.88497 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.7
• LOG S: -1.79
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 7