2-amino-6-tert-butyl-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase ID: 864549
• Molecular Formular: C18H19ClN6O
• Molecular Mass: 370.83606
• Monoisotopic Mass: 370.13088694
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)c1c(c(nc(c1)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(Cl)n(nc1c1noc(c1)C)C)C(C)(C)C
• InChI: InChI=1S/C18H19ClN6O/c1-9-6-12(24-26-9)15-14(16(19)25(5)23-15)10-7-13(18(2,3)4)22-17(21)11(10)8-20/h6-7H,1-5H3,(H2,21,22)
• InChIKey: XFYVFCAMSHXOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-tert-butyl-4-[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-tert-butyl-4-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.353607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6847742
• LogD (pH = 7.4): 3.6852748
• Log P: 3.6852813
• Molar Refractivity: 112.7599 cm^3
• Polarizability: 39.84016 Å^3
• Polar Surface Area: 106.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -4.76
• Polar Surface Area: 106.55 Å^2
• Rotatable Bonds: 3