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

• ChemBase ID: 737354
• Molecular Formular: C20H24ClN5O
• Molecular Mass: 385.89046
• Monoisotopic Mass: 385.16693809
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(ccc(c2)Cl)OCCC)ccn1
• Canonical SMILES: CCCOc1ccc(cc1Cn1ccnc1c1cc2n(n1)CCCNC2)Cl
• InChI: InChI=1S/C20H24ClN5O/c1-2-10-27-19-5-4-16(21)11-15(19)14-25-9-7-23-20(25)18-12-17-13-22-6-3-8-26(17)24-18/h4-5,7,9,11-12,22H,2-3,6,8,10,13-14H2,1H3
• InChIKey: PFQIJNIINRREDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2-propoxyphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(5-chloro-2-propoxyphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(5-chloro-2-propoxybenzyl)-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): 0.2536003
• LogD (pH = 7.4): 1.8846976
• Log P: 3.333894
• Molar Refractivity: 128.7176 cm^3
• Polarizability: 41.720516 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.9
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6