1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 345595
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c20-16-7-10-23(13-16)19(25)18-11-17-14-22(8-4-9-24(17)21-18)12-15-5-2-1-3-6-15/h1-3,5-6,11,16H,4,7-10,12-14,20H2
• InChIKey: ZPWFCTDFNNSORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8985856
• LogD (pH = 7.4): -1.4205277
• Log P: 0.71047246
• Molar Refractivity: 109.9068 cm^3
• Polarizability: 37.655643 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.22
• LOG S: -1.94
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3