methyl 1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidine-2-carboxylate

• ChemBase ID: 361836
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N4O3/c1-24-17(23)15-5-2-3-9-20(15)16(22)7-6-13-11-14-12-18-8-4-10-21(14)19-13/h11,15,18H,2-10,12H2,1H3
• InChIKey: WGOVUKJGSDBLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidine-2-carboxylate
• Synonyms: methyl 1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8451033
• LogD (pH = 7.4): -1.2236772
• Log P: 0.05073284
• Molar Refractivity: 100.8247 cm^3
• Polarizability: 34.910606 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -2.91
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5