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

• ChemBase ID: 795435
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(8-7-16-11-18-13-21-9-4-10-25(18)24-16)22-12-17-14-27-20(23-17)15-5-2-1-3-6-15/h1-3,5-6,11,14,21H,4,7-10,12-13H2,(H,22,26)
• InChIKey: AWYJNSFJZSMDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9823734
• LogD (pH = 7.4): -0.36094648
• Log P: 0.91346365
• Molar Refractivity: 123.0884 cm^3
• Polarizability: 39.637486 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.28
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6