(2S)-2-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-3-methylbutanamide

• ChemBase ID: 428959
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)C)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C15H23N5O3/c1-9(2)13(14(16)22)17-15(23)12-7-11-8-19(10(3)21)5-4-6-20(11)18-12/h7,9,13H,4-6,8H2,1-3H3,(H2,16,22)(H,17,23)/t13-/m0/s1
• InChIKey: WBWCSOFTNRFKEZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-3-methylbutanamide
• Synonyms: 5-acetyl-N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0347012
• LogD (pH = 7.4): -1.0347004
• Log P: -1.0347003
• Molar Refractivity: 95.5486 cm^3
• Polarizability: 32.011463 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.4
• LOG S: -1.66
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4