(5-methyl-3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol

• ChemBase ID: 563995
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-4-3-5-16(10-13)17-11-22-23-19(17)15-6-8-25(9-7-15)21(27)20-18(12-26)14(2)28-24-20/h3-5,10-11,15,26H,6-9,12H2,1-2H3,(H,22,23)
• InChIKey: JEXKCJQWJMGHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol
• IUPAC Traditional name: (5-methyl-3-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol
• Synonyms: [5-methyl-3-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)isoxazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0318465
• LogD (pH = 7.4): 2.0319116
• Log P: 2.0319128
• Molar Refractivity: 108.5703 cm^3
• Polarizability: 40.96631 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.5
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4