3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 680050
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c12c(noc2CCN(C(=O)c2cc([nH]n2)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c23-20-12-18(24-25-20)22(28)27-11-10-19-17(13-27)21(26-29-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H3,23,24,25)
• InChIKey: QIFWKIAZQLWQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.640667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7220776
• LogD (pH = 7.4): 2.7219012
• Log P: 2.7221453
• Molar Refractivity: 111.4514 cm^3
• Polarizability: 43.389088 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.9
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 3