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

• ChemBase ID: 453489
• Molecular Formular: C17H17Cl2N5
• Molecular Mass: 362.25638
• Monoisotopic Mass: 361.08610093
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc(c(cc2)Cl)Cl)ccn1
• Canonical SMILES: Clc1ccc(cc1Cl)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H17Cl2N5/c18-14-3-2-12(8-15(14)19)11-23-7-5-21-17(23)16-9-13-10-20-4-1-6-24(13)22-16/h2-3,5,7-9,20H,1,4,6,10-11H2
• InChIKey: VXAAYCLEUJNWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13586174
• LogD (pH = 7.4): 1.7670807
• Log P: 3.2162797
• Molar Refractivity: 117.7866 cm^3
• Polarizability: 37.429924 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.22
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3