1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 392156
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c2n([C@@H](c3ccc(cc3)OC)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1)[C@H](n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H23N5O/c1-14(15-4-6-17(25-2)7-5-15)23-11-9-21-19(23)18-12-16-13-20-8-3-10-24(16)22-18/h4-7,9,11-12,14,20H,3,8,10,13H2,1-2H3/t14-/m1/s1
• InChIKey: YVNAHMIQVKFIGS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(1S)-1-(4-methoxyphenyl)ethyl]-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): -0.8088379
• LogD (pH = 7.4): 0.81800795
• Log P: 2.2670941
• Molar Refractivity: 119.059 cm^3
• Polarizability: 38.023655 Å^3
• Polar Surface Area: 56.9 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: 0.82
• LOG S: -1.35
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4