2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-imidazole

• ChemBase ID: 835205
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c3n(nc2)cccc3)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1cnn2c1cccc2
• InChI: InChI=1S/C18H19N7/c1-2-7-25-17(4-1)14(11-21-25)13-23-9-6-20-18(23)16-10-15-12-19-5-3-8-24(15)22-16/h1-2,4,6-7,9-11,19H,3,5,8,12-13H2
• InChIKey: UAMSQUCXJBOINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{pyrazolo[1,5-a]pyridin-3-ylmethyl}imidazole
• Synonyms: 2-[1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-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): -1.5421815
• LogD (pH = 7.4): 0.088931054
• Log P: 1.5381275
• Molar Refractivity: 128.0969 cm^3
• Polarizability: 37.284668 Å^3
• Polar Surface Area: 64.97 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: 0.02
• LOG S: -1.95
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3