(4-{[1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 859254
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-13-15-7-5-14(6-8-15)11-16-9-10-23(12-16)20(25)19-17-3-1-2-4-18(17)21-22-19/h1-8,16,24H,9-13H2,(H,21,22)
• InChIKey: FSZUNKFDNNWLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: (4-{[1-(1H-indazol-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Log P: 2.5619435
• Molar Refractivity: 98.0974 cm^3
• Polarizability: 38.020386 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.198491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.561935
• LogD (pH = 7.4): 2.5612702

供应商提供(Chembridge)

• Log P: 1.12
• LOG S: -2.6
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2