N-[4-(morpholin-4-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 619094
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCOCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(7-4-17-14-19-15-21-8-1-9-25(19)23-17)22-16-2-5-18(6-3-16)24-10-12-27-13-11-24/h2-3,5-6,14,21H,1,4,7-13,15H2,(H,22,26)
• InChIKey: CNNURCNOXMFCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholin-4-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[4-(morpholin-4-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[4-(4-morpholinyl)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8478826
• LogD (pH = 7.4): -0.22644123
• Log P: 1.0479689
• Molar Refractivity: 118.2485 cm^3
• Polarizability: 40.00305 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.08
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5