(2S)-1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 678258
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c21-19(26)18-8-4-10-24(18)20(27)17-12-16-14-23(9-5-11-25(16)22-17)13-15-6-2-1-3-7-15/h1-3,6-7,12,18H,4-5,8-11,13-14H2,(H2,21,26)/t18-/m0/s1
• InChIKey: LYEISEOMYCLDOW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-[(5-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78583014
• LogD (pH = 7.4): 0.66157854
• Log P: 0.84804887
• Molar Refractivity: 114.5835 cm^3
• Polarizability: 39.190113 Å^3
• Polar Surface Area: 84.46 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: 0.77
• LOG S: -2.54
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4