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

• ChemBase ID: 849200
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3c(OCCC3)cc2)ccn1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H23N5O/c1-3-16-11-15(4-5-19(16)26-10-1)14-24-9-7-22-20(24)18-12-17-13-21-6-2-8-25(17)23-18/h4-5,7,9,11-12,21H,1-3,6,8,10,13-14H2
• InChIKey: JTQKOBUFANHYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(3,4-dihydro-2H-chromen-6-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): -0.74544257
• LogD (pH = 7.4): 0.8857772
• Log P: 2.3349762
• Molar Refractivity: 122.5508 cm^3
• Polarizability: 39.057922 Å^3
• Polar Surface Area: 56.9 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: 1.19
• LOG S: -1.76
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3