(1-methyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase ID: 671607
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1C)c1c(ccs1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-5-7-25-17(11)18-19-14(12(2)24-18)9-22-6-4-16-13(8-22)15(10-23)20-21(16)3/h5,7,23H,4,6,8-10H2,1-3H3
• InChIKey: AVOKZXSMRPLDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC Traditional name: (1-methyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• Synonyms: (1-methyl-5-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96161526
• LogD (pH = 7.4): 1.629784
• Log P: 1.6505504
• Molar Refractivity: 120.0775 cm^3
• Polarizability: 37.49489 Å^3
• Polar Surface Area: 67.32 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: 1.1
• LOG S: -1.75
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 4