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

• ChemBase ID: 458062
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1c(noc1C(NC(=O)CCc1nn2c(c1)CNCCC2)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1onc(n1)c1ccccn1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N7O2/c1-13(19-23-18(25-28-19)16-5-2-3-9-21-16)22-17(27)7-6-14-11-15-12-20-8-4-10-26(15)24-14/h2-3,5,9,11,13,20H,4,6-8,10,12H2,1H3,(H,22,27)
• InChIKey: XCPRTVOMXGDTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1479213
• LogD (pH = 7.4): -0.47494483
• Log P: 0.800592
• Molar Refractivity: 125.1188 cm^3
• Polarizability: 39.74995 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.39
• LOG S: -2.96
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6