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

• ChemBase ID: 649605
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(n[nH]c2)c2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-2-5-15(6-3-1)19-16(12-23-24-19)14-26-10-8-22-20(26)18-11-17-13-21-7-4-9-27(17)25-18/h1-3,5-6,8,10-12,21H,4,7,9,13-14H2,(H,23,24)
• InChIKey: HOZIPCDBDPQDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73492825
• LogD (pH = 7.4): 0.8962527
• Log P: 2.34545
• Molar Refractivity: 126.6286 cm^3
• Polarizability: 41.445316 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.29
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4