5-methyl-3-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase ID: 785716
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12c(cnn1cc(cn2)CN1C(c2noc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-10-19(24-27-15)20-8-5-9-25(20)13-16-11-22-21-18(12-23-26(21)14-16)17-6-3-2-4-7-17/h2-4,6-7,10-12,14,20H,5,8-9,13H2,1H3
• InChIKey: XECKDPCOZSWQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• Synonyms: 6-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9003301
• LogD (pH = 7.4): 3.129852
• Log P: 3.2294002
• Molar Refractivity: 115.4209 cm^3
• Polarizability: 40.686802 Å^3
• Polar Surface Area: 59.46 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: 1.03
• LOG S: -1.69
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 4