N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 714732
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20-9-4-2-7-16(20)17-14-18(24-23-17)21(27)22-11-5-12-25-13-10-15-6-1-3-8-19(15)25/h1-4,6-9,14,26H,5,10-13H2,(H,22,27)(H,23,24)
• InChIKey: XZXJACKQCYVOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.952964
• LogD (pH = 7.4): 2.993927
• Log P: 3.0108707
• Molar Refractivity: 107.0357 cm^3
• Polarizability: 40.672604 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.58
• LOG S: -2.61
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6