3-[5-chloro-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazol-3-yl]-5-methyl-1,2-oxazole

• ChemBase ID: 791171
• Molecular Formular: C17H21ClN6O
• Molecular Mass: 360.84124
• Monoisotopic Mass: 360.146537
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C17H21ClN6O/c1-4-13-11-8-24(6-5-14(11)20-19-13)9-12-16(21-23(3)17(12)18)15-7-10(2)25-22-15/h7H,4-6,8-9H2,1-3H3,(H,19,20)
• InChIKey: IKXQZAHQSJFFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-chloro-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrazol-3-yl]-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-[5-chloro-4-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
• Synonyms: 5-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4139483
• LogD (pH = 7.4): 1.9718338
• Log P: 2.236342
• Molar Refractivity: 110.1098 cm^3
• Polarizability: 37.61564 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.08
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 4