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

• ChemBase ID: 736292
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2n(C(C(=O)N(C)C)c3ccccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C(C(n1ccnc1c1nn2c(c1)CNCCC2)c1ccccc1)N(C)C
• InChI: InChI=1S/C20H24N6O/c1-24(2)20(27)18(15-7-4-3-5-8-15)25-12-10-22-19(25)17-13-16-14-21-9-6-11-26(16)23-17/h3-5,7-8,10,12-13,18,21H,6,9,11,14H2,1-2H3
• InChIKey: XKUDPXACFFXVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.725744
• LogD (pH = 7.4): -0.110279664
• Log P: 1.3385395
• Molar Refractivity: 125.6225 cm^3
• Polarizability: 40.471176 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -3.06
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4