2-(4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase ID: 651042
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c(onc1C)C)CN1CC=C(c2cn(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(=CC1)c1cnn(c1)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-14-18(15(2)25-22-14)13-23-9-6-16(7-10-23)17-11-21-24(12-17)19-5-3-4-8-20-19/h3-6,8,11-12H,7,9-10,13H2,1-2H3
• InChIKey: KIYVBODKHVHHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine
• IUPAC Traditional name: 2-(4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)pyridine
• Synonyms: 2-(4-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.064470574
• LogD (pH = 7.4): 1.766032
• Log P: 2.2329736
• Molar Refractivity: 99.7838 cm^3
• Polarizability: 36.614956 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -2.57
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4