1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 672607
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(n3nccc3)cccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1ccccc1n1cccn1
• InChI: InChI=1S/C20H21N7/c1-2-6-19(27-11-4-8-23-27)16(5-1)15-25-12-9-22-20(25)18-13-17-14-21-7-3-10-26(17)24-18/h1-2,4-6,8-9,11-13,21H,3,7,10,14-15H2
• InChIKey: LNMRASJVCQBDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{[2-(pyrazol-1-yl)phenyl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[2-(1H-pyrazol-1-yl)benzyl]-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): -0.9863756
• LogD (pH = 7.4): 0.64481086
• Log P: 2.094009
• Molar Refractivity: 126.5387 cm^3
• Polarizability: 40.752045 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -1.2
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4