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

• ChemBase ID: 426187
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(c2n(c3cc(CN4CCCCC4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCN(CC1)Cc1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C22H28N6/c1-2-10-26(11-3-1)17-18-6-4-7-19(14-18)27-13-9-24-22(27)21-15-20-16-23-8-5-12-28(20)25-21/h4,6-7,9,13-15,23H,1-3,5,8,10-12,16-17H2
• InChIKey: LGTUMVRDGQGPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 1-{[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 2-{1-[3-(1-piperidinylmethyl)phenyl]-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: 1
• LogD (pH = 5.5): -3.6448328
• LogD (pH = 7.4): -0.68620783
• Log P: 2.7334385
• Molar Refractivity: 144.346 cm^3
• Polarizability: 44.464893 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -2.85
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4