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

• ChemBase ID: 452322
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: c1(nn2c(c1)CN(c1nnc(cc1)Cl)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(nn1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H19ClN6O2/c17-14-2-3-15(19-18-14)22-4-1-5-23-12(11-22)10-13(20-23)16(24)21-6-8-25-9-7-21/h2-3,10H,1,4-9,11H2
• InChIKey: PTBDKWFZYRQMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(6-chloropyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(6-chloropyridazin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(6-chloropyridazin-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): 0.72847295
• LogD (pH = 7.4): 0.72863597
• Log P: 0.72863805
• Molar Refractivity: 108.2368 cm^3
• Polarizability: 34.875526 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: 0.26
• LOG S: -3.38
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2