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

• ChemBase ID: 650336
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O/c1-13(9-15-11-19-6-7-20-15)21-17(24)4-3-14-10-16-12-18-5-2-8-23(16)22-14/h6-7,10-11,13,18H,2-5,8-9,12H2,1H3,(H,21,24)
• InChIKey: VXBRMNAWUATRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7307956
• LogD (pH = 7.4): -2.1093652
• Log P: -0.8349551
• Molar Refractivity: 102.0818 cm^3
• Polarizability: 35.28021 Å^3
• Polar Surface Area: 84.73 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: -1.42
• LOG S: -1.69
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6