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

• ChemBase ID: 681512
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c1(nc2c([nH]1)cccc2)N1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N7/c1-2-5-18-17(4-1)21-19(22-18)25-10-8-24(9-11-25)14-15-12-16-13-20-6-3-7-26(16)23-15/h1-2,4-5,12,20H,3,6-11,13-14H2,(H,21,22)
• InChIKey: FBEREWDFDZKBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.284914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.739094
• LogD (pH = 7.4): 0.18893929
• Log P: 1.4995073
• Molar Refractivity: 113.9362 cm^3
• Polarizability: 40.273308 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.09
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3