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

• ChemBase ID: 790823
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H26N6O/c1-13-9-19-17(21-13)12-23-6-3-7-24-16(11-23)8-15(22-24)10-20-18(25)14-4-2-5-14/h8-9,14H,2-7,10-12H2,1H3,(H,19,21)(H,20,25)
• InChIKey: XLRPJMSHJWHTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1950326
• LogD (pH = 7.4): 0.11117858
• Log P: 0.2119301
• Molar Refractivity: 107.1591 cm^3
• Polarizability: 36.766403 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.74
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5