3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 574267
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1noc3c1CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1noc2c1CCCC2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H33N5O4/c1-16(2)7-10-29-19-8-9-28(24(31)22-17-5-3-4-6-20(17)33-26-22)15-18(19)21(25-29)23(30)27-11-13-32-14-12-27/h16H,3-15H2,1-2H3
• InChIKey: ORNRBPGDNRXXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.197763
• LogD (pH = 7.4): 2.1977637
• Log P: 2.1977637
• Molar Refractivity: 136.3235 cm^3
• Polarizability: 46.217335 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.7
• LOG S: -4.66
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 4