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

• ChemBase ID: 668050
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3nc(n(c3cc2)C)C)ccn1
• Canonical SMILES: Cn1c(C)nc2c1ccc(c2)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H23N7/c1-14-23-17-10-15(4-5-19(17)25(14)2)13-26-9-7-22-20(26)18-11-16-12-21-6-3-8-27(16)24-18/h4-5,7,9-11,21H,3,6,8,12-13H2,1-2H3
• InChIKey: ZTAFVHOOGKAEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1,2-dimethyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,3-benzodiazole
• Synonyms: 2-{1-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3026915
• LogD (pH = 7.4): 0.14795132
• Log P: 1.6411893
• Molar Refractivity: 126.4249 cm^3
• Polarizability: 41.517536 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -2.42
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3