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

• ChemBase ID: 413015
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccc[nH]1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c23-16(14-3-1-4-18-14)21-5-2-6-22-13(12-21)11-15(19-22)17(24)20-7-9-25-10-8-20/h1,3-4,11,18H,2,5-10,12H2
• InChIKey: DYKVRZNCYLUYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30276608
• LogD (pH = 7.4): -0.30276534
• Log P: -0.30276513
• Molar Refractivity: 103.4303 cm^3
• Polarizability: 34.16324 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.38
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 2