1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase ID: 588745
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: n12c(nnc1C)CCN(C(=O)CCc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H23N7O/c1-12-18-19-15-4-6-21(8-9-22(12)15)16(24)3-2-13-10-14-11-17-5-7-23(14)20-13/h10,17H,2-9,11H2,1H3
• InChIKey: OJMHASKNEYYVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC Traditional name: 1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• Synonyms: 3-methyl-7-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6774883
• LogD (pH = 7.4): -2.0030017
• Log P: -1.5644802
• Molar Refractivity: 102.3967 cm^3
• Polarizability: 34.072205 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.75
• LOG S: -1.42
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 3