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

• ChemBase ID: 495297
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: n1n2c(cc1CN1CC(Cn3cncc3)CCC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H26N6/c1-3-15(12-22-8-5-19-14-22)11-21(6-1)13-16-9-17-10-18-4-2-7-23(17)20-16/h5,8-9,14-15,18H,1-4,6-7,10-13H2
• InChIKey: PGIXSXGSURLFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• Synonyms: 2-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-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): -4.9834604
• LogD (pH = 7.4): -1.5164181
• Log P: 0.20800528
• Molar Refractivity: 103.0955 cm^3
• Polarizability: 35.2297 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: -0.47
• LOG S: -1.39
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4