1-({1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole

• ChemBase ID: 735092
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: C1(C(=O)N2Cc3c(noc3CC2)c2c(F)cccc2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O2/c21-16-5-2-1-4-14(16)18-15-12-24(11-6-17(15)27-23-18)19(26)20(7-8-20)13-25-10-3-9-22-25/h1-5,9-10H,6-8,11-13H2
• InChIKey: VQDXDLLPNOIVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropyl}methyl)pyrazole
• Synonyms: 3-(2-fluorophenyl)-5-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.387637
• LogD (pH = 7.4): 2.3877687
• Log P: 2.3877704
• Molar Refractivity: 108.967 cm^3
• Polarizability: 37.820667 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.45
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4