1-methanesulfonyl-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidine

• ChemBase ID: 837535
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: c1(c2n(C3CCN(S(=O)(=O)C)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H24N6O2S/c1-25(23,24)20-8-3-13(4-9-20)21-10-6-18-16(21)15-11-14-12-17-5-2-7-22(14)19-15/h6,10-11,13,17H,2-5,7-9,12H2,1H3
• InChIKey: OIBQNPBMPOHOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidine
• IUPAC Traditional name: 1-methanesulfonyl-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidine
• Synonyms: 2-{1-[1-(methylsulfonyl)-4-piperidinyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.964916 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0497
• LogD (pH = 7.4): -2.416781
• Log P: -0.9675435
• Molar Refractivity: 116.8877 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -1.2