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

• ChemBase ID: 684172
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H20N8/c1-13-22-18(24-23-13)14-3-5-15(6-4-14)26-10-8-21-19(26)17-11-16-12-20-7-2-9-27(16)25-17/h3-6,8,10-11,20H,2,7,9,12H2,1H3,(H,22,23,24)
• InChIKey: SUWXLMBJIOBVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0290763
• LogD (pH = 7.4): -0.4375039
• Log P: 0.9105831
• Molar Refractivity: 146.3746 cm^3
• Polarizability: 40.550884 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -2.21
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 3