methyl 5-(piperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 464516
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(nn2c(c1)CN(C1CCNCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1CCNCC1
• InChI: InChI=1S/C14H22N4O2/c1-20-14(19)13-9-12-10-17(7-2-8-18(12)16-13)11-3-5-15-6-4-11/h9,11,15H,2-8,10H2,1H3
• InChIKey: PXDYKAPVXFXOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(piperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(piperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-piperidin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9267433
• LogD (pH = 7.4): -2.726803
• Log P: -0.015975961
• Molar Refractivity: 88.0877 cm^3
• Polarizability: 29.670038 Å^3
• Polar Surface Area: 59.39 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: 0.11
• LOG S: -0.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3