1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 347695
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCCC1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CCN1CCCCO1
• InChI: InChI=1S/C17H26N4O2/c22-16(7-10-21-8-1-2-11-23-21)20-9-6-15-14(12-20)17(19-18-15)13-4-3-5-13/h13H,1-12H2,(H,18,19)
• InChIKey: HXHFNJFQRYVMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 3-cyclobutyl-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6790252
• LogD (pH = 7.4): 0.6800053
• Log P: 0.6800178
• Molar Refractivity: 89.0701 cm^3
• Polarizability: 34.086967 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.58
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4