3-{2-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 769192
• Molecular Formular: C25H31N5O5
• Molecular Mass: 481.54414
• Monoisotopic Mass: 481.23251912
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)Cn1c(=O)oc2c1cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)Cn1c(=O)oc2c1cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H31N5O5/c1-17(2)7-10-30-19-8-9-28(15-18(19)23(26-30)24(32)27-11-13-34-14-12-27)22(31)16-29-20-5-3-4-6-21(20)35-25(29)33/h3-6,17H,7-16H2,1-2H3
• InChIKey: UOPRMTGIHBQHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142008
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2738667
• LogD (pH = 7.4): 1.2738672
• Log P: 1.2738672
• Molar Refractivity: 139.8903 cm^3
• Polarizability: 48.772762 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.34
• LOG S: -3.34
• Polar Surface Area: 102.81 Å^2
• Rotatable Bonds: 5