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

• ChemBase ID: 853404
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(c2n(C3CC(NC(C3)(C)C)(C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H30N6/c1-18(2)11-15(12-19(3,4)23-18)24-9-7-21-17(24)16-10-14-13-20-6-5-8-25(14)22-16/h7,9-10,15,20,23H,5-6,8,11-13H2,1-4H3
• InChIKey: DAOSAOCEYPRRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9945703
• LogD (pH = 7.4): -2.9845755
• Log P: 1.3217788
• Molar Refractivity: 121.8348 cm^3
• Polarizability: 39.607044 Å^3
• Polar Surface Area: 59.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -1.59
• Polar Surface Area: 59.7 Å^2
• Rotatable Bonds: 2