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

• ChemBase ID: 841189
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3c(OCCCO3)cc2)ccn1
• Canonical SMILES: C1COc2c(OC1)cc(cc2)Cn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H23N5O2/c1-5-21-13-16-12-17(23-25(16)7-1)20-22-6-8-24(20)14-15-3-4-18-19(11-15)27-10-2-9-26-18/h3-4,6,8,11-12,21H,1-2,5,7,9-10,13-14H2
• InChIKey: UHGLLXZENJWTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4991344
• LogD (pH = 7.4): 0.13208354
• Log P: 1.5812826
• Molar Refractivity: 123.9998 cm^3
• Polarizability: 39.810802 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.38
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3