3-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 416430
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2[nH]nc(c2)c2ccccc2O)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O2/c1-12-8-15(21-17(9-12)13(2)14(3)24-21)11-23-22(28)19-10-18(25-26-19)16-6-4-5-7-20(16)27/h4-10,24,27H,11H2,1-3H3,(H,23,28)(H,25,26)
• InChIKey: AUZLENPHDNBTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814459
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 4.0506797
• LogD (pH = 7.4): 4.034648
• Log P: 4.0508966
• Molar Refractivity: 111.2743 cm^3
• Polarizability: 43.492073 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.69
• LOG S: -3.65
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 4