N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 388047
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-16-23-10-12-26(16)19-6-3-17(4-7-19)14-24-21(28)8-5-18-13-20-15-22-9-2-11-27(20)25-18/h3-4,6-7,10,12-13,22H,2,5,8-9,11,14-15H2,1H3,(H,24,28)
• InChIKey: DEBKLSJPDICJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.096464
• LogD (pH = 7.4): -0.6570685
• Log P: 0.7515593
• Molar Refractivity: 130.1887 cm^3
• Polarizability: 42.230045 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.27
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6