4-[5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 362959
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(nn2c(c1)CN(c1nnc(cc1)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c1-13-3-4-16(19-18-13)22-5-2-6-23-14(12-22)11-15(20-23)17(24)21-7-9-25-10-8-21/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: VAPFIPLAGICUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(6-methylpyridazin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(6-methylpyridazin-3-yl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.0057385657
• LogD (pH = 7.4): 0.03539487
• Log P: 0.03578639
• Molar Refractivity: 106.9622 cm^3
• Polarizability: 34.635933 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.39
• LOG S: -0.97
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2