N-(2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 852170
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H17N5O3/c24-16-6-2-1-5-13(16)14-10-15(23-22-14)18(26)21-9-8-20-17(25)12-4-3-7-19-11-12/h1-7,10-11,24H,8-9H2,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: XKIOXENFUUQEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[5-(2-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816157
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.65430456
• LogD (pH = 7.4): 0.6433707
• Log P: 0.6596225
• Molar Refractivity: 96.2503 cm^3
• Polarizability: 36.754795 Å^3
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.61
• LOG S: -1.97
• Polar Surface Area: 120.0 Å^2
• Rotatable Bonds: 6