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

• ChemBase ID: 350850
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3c(non3)cc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H17N7O/c1-4-18-10-13-9-16(20-24(13)6-1)17-19-5-7-23(17)11-12-2-3-14-15(8-12)22-25-21-14/h2-3,5,7-9,18H,1,4,6,10-11H2
• InChIKey: GEPVGIVTLAZRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-2,1,3-benzoxadiazole
• Synonyms: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-1H-imidazol-2-yl]-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): -1.7222044
• LogD (pH = 7.4): -0.09098604
• Log P: 1.3582131
• Molar Refractivity: 114.2538 cm^3
• Polarizability: 36.30158 Å^3
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -1.97
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 3