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

• ChemBase ID: 848004
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N5O2/c1-26-18-6-3-5-15(19(18)27-2)7-11-24-12-9-22-20(24)17-13-16-14-21-8-4-10-25(16)23-17/h3,5-6,9,12-13,21H,4,7-8,10-11,14H2,1-2H3
• InChIKey: ZJPJRFFHFJLVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dimethoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[2-(2,3-dimethoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[2-(2,3-dimethoxyphenyl)ethyl]-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): -1.1054236
• LogD (pH = 7.4): 0.5321527
• Log P: 1.9815091
• Molar Refractivity: 125.8584 cm^3
• Polarizability: 40.463676 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -1.48
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 6