N5-butyl-N2-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide

• ChemBase ID: 405666
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)NCCCC)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCCCNC(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C16H25N5O2/c1-2-3-7-17-16(23)20-8-4-9-21-13(11-20)10-14(19-21)15(22)18-12-5-6-12/h10,12H,2-9,11H2,1H3,(H,17,23)(H,18,22)
• InChIKey: DBPMXRDPVBNHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-butyl-N2-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• IUPAC Traditional name: N5-butyl-N2-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• Synonyms: N~5~-butyl-N~2~-cyclopropyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.086979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5175926
• LogD (pH = 7.4): 0.51759356
• Log P: 0.5175937
• Molar Refractivity: 98.8105 cm^3
• Polarizability: 33.006138 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -2.09
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5