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

• ChemBase ID: 823948
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCn2c(C1)cc(n2)CN(C)C
• InChI: InChI=1S/C21H28N6O/c1-24(2)14-17-13-19-15-25(10-4-11-27(19)23-17)16-21-22-9-12-26(21)18-5-7-20(28-3)8-6-18/h5-9,12-13H,4,10-11,14-16H2,1-3H3
• InChIKey: JEMFGQFZLADHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1531792
• LogD (pH = 7.4): 1.3160062
• Log P: 1.5769401
• Molar Refractivity: 132.6497 cm^3
• Polarizability: 43.30552 Å^3
• Polar Surface Area: 51.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -2.73
• Polar Surface Area: 51.35 Å^2
• Rotatable Bonds: 6