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

• ChemBase ID: 416998
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Cc1cccnc1NCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O2/c1-12-5-4-8-19-17(12)20-9-10-21-18(25)15-11-14(22-23-15)13-6-2-3-7-16(13)24/h2-8,11,24H,9-10H2,1H3,(H,19,20)(H,21,25)(H,22,23)
• InChIKey: XUCQHPKNSWQVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822443
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9128986
• LogD (pH = 7.4): 1.9792812
• Log P: 2.0538964
• Molar Refractivity: 97.8237 cm^3
• Polarizability: 36.815353 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: 0.61
• LOG S: -1.6
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6