3-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase ID: 829428
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCN1CCCCC1
• Canonical SMILES: O=C(NCc1cc2n(n1)CCCNC2)CCN1CCCCC1
• InChI: InChI=1S/C16H27N5O/c22-16(5-10-20-7-2-1-3-8-20)18-12-14-11-15-13-17-6-4-9-21(15)19-14/h11,17H,1-10,12-13H2,(H,18,22)
• InChIKey: YJBMWJGNWOWGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC Traditional name: 3-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• Synonyms: 3-piperidin-1-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.461589
• LogD (pH = 7.4): -3.4591322
• Log P: -0.22714509
• Molar Refractivity: 98.6487 cm^3
• Polarizability: 33.79479 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.43
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5