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

• ChemBase ID: 856027
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCc1nc2c([nH]1)cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N7/c1-2-6-17-16(5-1)23-19(24-17)7-3-10-26-12-9-22-20(26)18-13-15-14-21-8-4-11-27(15)25-18/h1-2,5-6,9,12-13,21H,3-4,7-8,10-11,14H2,(H,23,24)
• InChIKey: XAUHAAYDYWYYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.875819
• LogD (pH = 7.4): 0.42024943
• Log P: 1.893289
• Molar Refractivity: 125.8689 cm^3
• Polarizability: 41.60321 Å^3
• Polar Surface Area: 76.35 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: 0.61
• LOG S: -1.35
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 5