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

• ChemBase ID: 518519
• Molecular Formular: C23H30N6
• Molecular Mass: 390.5245
• Monoisotopic Mass: 390.25319499
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CC(c2ccccc2)CCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H30N6/c1-2-6-19(7-3-1)20-8-4-11-27(18-20)14-15-28-13-10-25-23(28)22-16-21-17-24-9-5-12-29(21)26-22/h1-3,6-7,10,13,16,20,24H,4-5,8-9,11-12,14-15,17-18H2
• InChIKey: KNFTUMZHPFTSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 3-phenyl-1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]piperidine
• Synonyms: 2-{1-[2-(3-phenyl-1-piperidinyl)ethyl]-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): -3.6862035
• LogD (pH = 7.4): -0.6264327
• Log P: 2.6515048
• Molar Refractivity: 138.2921 cm^3
• Polarizability: 45.456062 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.47
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5