butyl 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase ID: 459105
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12n(nc(c1)CN1Cc3n(cnc3)CCC1)CCN(C(=O)OCCCC)C2
• Canonical SMILES: CCCCOC(=O)N1CCn2c(C1)cc(n2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H28N6O2/c1-2-3-9-27-19(26)23-7-8-25-17(14-23)10-16(21-25)12-22-5-4-6-24-15-20-11-18(24)13-22/h10-11,15H,2-9,12-14H2,1H3
• InChIKey: CUSWFOJSGGBROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC Traditional name: butyl 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• Synonyms: butyl 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8697484
• LogD (pH = 7.4): 0.7563342
• Log P: 0.922047
• Molar Refractivity: 114.4395 cm^3
• Polarizability: 39.38727 Å^3
• Polar Surface Area: 68.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.1
• LOG S: -2.13
• Polar Surface Area: 68.42 Å^2
• Rotatable Bonds: 6