4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase ID: 694504
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCc2nn3c(c2)CNCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H22N6O2/c27-19(22-11-16-10-17-12-21-8-1-9-26(17)24-16)14-4-2-13(3-5-14)18-23-20(28-25-18)15-6-7-15/h2-5,10,15,21H,1,6-9,11-12H2,(H,22,27)
• InChIKey: UKUMIGMMQYIJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC Traditional name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• Synonyms: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3246367
• LogD (pH = 7.4): 0.35415545
• Log P: 1.6122966
• Molar Refractivity: 126.9159 cm^3
• Polarizability: 39.602074 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -3.05
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 5