1-[5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine

• ChemBase ID: 535639
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(nn2c(c1)CN(CC=C(C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CC(=CCN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H26N4O/c1-14(2)6-11-19-7-5-10-21-15(13-19)12-16(18-21)17(22)20-8-3-4-9-20/h6,12H,3-5,7-11,13H2,1-2H3
• InChIKey: WKFMXGXXWIPJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[5-(3-methylbut-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• Synonyms: 5-(3-methylbut-2-en-1-yl)-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.055582754
• LogD (pH = 7.4): 1.4450114
• Log P: 1.6018249
• Molar Refractivity: 101.437 cm^3
• Polarizability: 33.66175 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -2.58
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3