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

• ChemBase ID: 656347
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: n1n2c(cc1CN1CCC(N3C(=O)OCC3)CC1)CNCCC2
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N5O2/c22-16-20(8-9-23-16)14-2-6-19(7-3-14)12-13-10-15-11-17-4-1-5-21(15)18-13/h10,14,17H,1-9,11-12H2
• InChIKey: RHFFFCMEXQTXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.683988
• LogD (pH = 7.4): -1.857259
• Log P: -0.50777406
• Molar Refractivity: 98.3807 cm^3
• Polarizability: 33.779217 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -1.08
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3