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

• ChemBase ID: 697633
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C19H24N6S/c1-2-5-18-17(4-1)19(22-26-18)24-10-8-23(9-11-24)14-15-12-16-13-20-6-3-7-25(16)21-15/h1-2,4-5,12,20H,3,6-11,13-14H2
• InChIKey: DPQCSHBWLVWIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3181975
• LogD (pH = 7.4): 0.9141448
• Log P: 2.188653
• Molar Refractivity: 118.0412 cm^3
• Polarizability: 41.238018 Å^3
• Polar Surface Area: 49.22 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: 1.08
• LOG S: -1.8
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3