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

• ChemBase ID: 626577
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1c1n[nH]c2c1CN(C)CC2)C1COCC1
• InChI: InChI=1S/C15H22N6O/c1-3-21-15(16-14(19-21)10-5-7-22-9-10)13-11-8-20(2)6-4-12(11)17-18-13/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: XCMGPYNAQYOZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 3-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1842206
• LogD (pH = 7.4): -0.45984352
• Log P: 0.94874007
• Molar Refractivity: 107.7614 cm^3
• Polarizability: 32.287983 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -1.61
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3