N-(2,3-dihydro-1H-inden-2-yl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 461016
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O2/c23-16-7-5-12(6-8-16)17-11-18(22-21-17)19(24)20-15-9-13-3-1-2-4-14(13)10-15/h1-8,11,15,23H,9-10H2,(H,20,24)(H,21,22)
• InChIKey: BPPQYEDSJVIRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.147947
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.113929
• LogD (pH = 7.4): 3.1064465
• Log P: 3.1140475
• Molar Refractivity: 92.6905 cm^3
• Polarizability: 35.92031 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.88
• LOG S: -2.56
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3