(2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 391273
• Molecular Formular: C20H31N7O
• Molecular Mass: 385.50644
• Monoisotopic Mass: 385.25900865
• SMILES: c12n(nc(c1)CNC(=O)[C@H](Cc1nc[nH]c1)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N7O/c21-19(10-15-11-22-14-24-15)20(28)23-12-16-9-18-13-26(7-4-8-27(18)25-16)17-5-2-1-3-6-17/h9,11,14,17,19H,1-8,10,12-13,21H2,(H,22,24)(H,23,28)/t19-/m0/s1
• InChIKey: DNCSEAZLONWGEU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(1H-imidazol-4-yl)propanamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9573555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.0895233
• LogD (pH = 7.4): -1.207521
• Log P: 0.18861018
• Molar Refractivity: 119.5368 cm^3
• Polarizability: 42.04818 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.23
• LOG S: -3.12
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 6