1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 503931
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)CN1CCCCC1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)CN1CCCCC1
• InChI: InChI=1S/C19H29N5O3/c25-18(15-21-5-2-1-3-6-21)23-7-4-8-24-16(14-23)13-17(20-24)19(26)22-9-11-27-12-10-22/h13H,1-12,14-15H2
• InChIKey: ADGXRUIAINIWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(piperidin-1-yl)ethanone
• Synonyms: 2-(morpholin-4-ylcarbonyl)-5-(piperidin-1-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5295105
• LogD (pH = 7.4): -0.84543043
• Log P: -0.41496018
• Molar Refractivity: 113.6945 cm^3
• Polarizability: 38.88943 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -3.1
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3