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

• ChemBase ID: 487773
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O2/c1-12-11-19-7-6-14(12)20-8-9-21-18(25)16-10-15(22-23-16)13-4-2-3-5-17(13)24/h2-7,10-11,24H,8-9H2,1H3,(H,19,20)(H,21,25)(H,22,23)
• InChIKey: MADFRKBMIPQWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.670914
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.58670586
• LogD (pH = 7.4): 0.6230412
• Log P: 0.7503521
• Molar Refractivity: 97.5102 cm^3
• Polarizability: 36.811115 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: 0.63
• LOG S: -1.62
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6