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

• ChemBase ID: 597059
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-15-17-8-4-10-23(17)20(26)19-12-18-14-22(9-5-11-24(18)21-19)13-16-6-2-1-3-7-16/h1-3,6-7,12,17,25H,4-5,8-11,13-15H2/t17-/m0/s1
• InChIKey: CJJMGGJQRLCUTF-KRWDZBQOSA-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}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[(5-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29929233
• LogD (pH = 7.4): 1.1481994
• Log P: 1.3347169
• Molar Refractivity: 112.8939 cm^3
• Polarizability: 38.592827 Å^3
• Polar Surface Area: 61.6 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: 1.23
• LOG S: -2.83
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4