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

• ChemBase ID: 712239
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCNc1cccnc1
• InChI: InChI=1S/C17H24N6O/c24-17(21-9-8-20-15-3-1-6-18-12-15)5-4-14-11-16-13-19-7-2-10-23(16)22-14/h1,3,6,11-12,19-20H,2,4-5,7-10,13H2,(H,21,24)
• InChIKey: RXHMQOHAZFHQRO-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-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• Synonyms: N-[2-(3-pyridinylamino)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9746423
• LogD (pH = 7.4): -2.082109
• Log P: -0.8023164
• Molar Refractivity: 105.3129 cm^3
• Polarizability: 35.472492 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.03
• LOG S: -1.17
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7