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

• ChemBase ID: 856207
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c1(c2n(c3cc(c(cc3)OC)Cl)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1Cl)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H18ClN5O/c1-24-16-4-3-12(9-14(16)18)22-8-6-20-17(22)15-10-13-11-19-5-2-7-23(13)21-15/h3-4,6,8-10,19H,2,5,7,11H2,1H3
• InChIKey: HPXYAVVERSKCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(3-chloro-4-methoxyphenyl)-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): -0.64985055
• LogD (pH = 7.4): 0.940217
• Log P: 2.3880491
• Molar Refractivity: 124.9293 cm^3
• Polarizability: 36.978878 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: 2.16
• LOG S: -2.54
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3