(1S,2R)-1-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 571121
• Molecular Formular: C24H22N4O
• Molecular Mass: 382.45768
• Monoisotopic Mass: 382.17936134
• SMILES: n1(c(c2cn(nc2)CC=C)c(nc1)c1ccccc1)[C@@H]1[C@@H](Cc2c1cccc2)O
• Canonical SMILES: C=CCn1ncc(c1)c1c(ncn1[C@@H]1[C@H](O)Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-2-12-27-15-19(14-26-27)23-22(17-8-4-3-5-9-17)25-16-28(23)24-20-11-7-6-10-18(20)13-21(24)29/h2-11,14-16,21,24,29H,1,12-13H2/t21-,24+/m1/s1
• InChIKey: OUJQLWQBJRMMHB-QPPBQGQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1S,2R)-1-{4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1S,2R)-1-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9143155
• LogD (pH = 7.4): 4.0299134
• Log P: 4.0316577
• Molar Refractivity: 125.3084 cm^3
• Polarizability: 46.08015 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.15
• LOG S: -6.39
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5