N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-3-carboxamide

• ChemBase ID: 756680
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)C1CNCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(C1CCNC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H27N5O2/c24-17(14-5-6-19-10-14)20-11-15-9-16-12-22(7-2-8-23(16)21-15)18(25)13-3-1-4-13/h9,13-14,19H,1-8,10-12H2,(H,20,24)
• InChIKey: NRPOXPMPRSQXMW-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-3-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-3-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.791357
• LogD (pH = 7.4): -3.4220548
• Log P: -0.5567986
• Molar Refractivity: 105.621 cm^3
• Polarizability: 36.5337 Å^3
• Polar Surface Area: 79.26 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: -1.08
• LOG S: -2.11
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4