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

• ChemBase ID: 717426
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](N)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)N
• InChI: InChI=1S/C17H29N5O2/c18-16(12-23)17(24)19-10-13-9-15-11-21(7-4-8-22(15)20-13)14-5-2-1-3-6-14/h9,14,16,23H,1-8,10-12,18H2,(H,19,24)/t16-/m0/s1
• InChIKey: SXAUVTZDBYYVOH-INIZCTEOSA-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-hydroxypropanamide
• IUPAC Traditional name: (2S)-2-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxypropanamide
• Synonyms: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.2818804
• LogD (pH = 7.4): -1.8194346
• Log P: -0.42597955
• Molar Refractivity: 104.0845 cm^3
• Polarizability: 36.26649 Å^3
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.71
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 5