N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide

• ChemBase ID: 585409
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)N1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)N1CCCC1)C1CCC1
• InChI: InChI=1S/C18H27N5O2/c24-17(14-5-3-6-14)22-9-4-10-23-16(13-22)11-15(20-23)12-19-18(25)21-7-1-2-8-21/h11,14H,1-10,12-13H2,(H,19,25)
• InChIKey: KKHBGDPEQYOFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14786015
• LogD (pH = 7.4): 0.1478884
• Log P: 0.14788878
• Molar Refractivity: 105.9555 cm^3
• Polarizability: 36.153545 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.05
• LOG S: -3.07
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3