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

• ChemBase ID: 714566
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-3-2-8-19-17(12)20-9-10-21-18(25)16-11-15(22-23-16)13-4-6-14(24)7-5-13/h2-8,11,24H,9-10H2,1H3,(H,19,20)(H,21,25)(H,22,23)
• InChIKey: BWFCQWDRWJMJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.152468
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.91299677
• LogD (pH = 7.4): 1.9879171
• Log P: 2.1659632
• Molar Refractivity: 97.8237 cm^3
• Polarizability: 36.80794 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.87
• LOG S: -1.82
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6