5-benzyl-N-(pyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 592945
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC1CCNC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)NC1CNCC1
• InChI: InChI=1S/C19H25N5O/c25-19(21-16-7-8-20-12-16)18-11-17-14-23(9-4-10-24(17)22-18)13-15-5-2-1-3-6-15/h1-3,5-6,11,16,20H,4,7-10,12-14H2,(H,21,25)
• InChIKey: LUEKDGIMCLPVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-(pyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-benzyl-N-(pyrrolidin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-benzyl-N-pyrrolidin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.948357
• LogD (pH = 7.4): -2.0789626
• Log P: 0.9193768
• Molar Refractivity: 109.7847 cm^3
• Polarizability: 37.65569 Å^3
• Polar Surface Area: 62.19 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: -0.2
• LOG S: -2.81
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4