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

• ChemBase ID: 853497
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2(O)CCCCC2)ccn1
• Canonical SMILES: OC1(CCCCC1)Cn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H25N5O/c23-17(5-2-1-3-6-17)13-21-10-8-19-16(21)15-11-14-12-18-7-4-9-22(14)20-15/h8,10-11,18,23H,1-7,9,12-13H2
• InChIKey: RWXKYXSXJQIFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]cyclohexan-1-ol
• Synonyms: 1-{[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7667083
• LogD (pH = 7.4): -0.13262478
• Log P: 1.3166544
• Molar Refractivity: 110.7605 cm^3
• Polarizability: 35.00771 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -1.67
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 3