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

• ChemBase ID: 521463
• Molecular Formular: C22H27N7
• Molecular Mass: 389.49668
• Monoisotopic Mass: 389.2327939
• SMILES: c1(c2nn3c(c2)CN(Cc2n(ccn2)CCC)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N7/c1-3-10-28-13-9-23-21(28)16-27-11-6-12-29-17(15-27)14-19(25-29)22-24-18-7-4-5-8-20(18)26(22)2/h4-5,7-9,13-14H,3,6,10-12,15-16H2,1-2H3
• InChIKey: MXKLPAHSIARESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6168227
• LogD (pH = 7.4): 2.7745273
• Log P: 2.8536694
• Molar Refractivity: 135.8785 cm^3
• Polarizability: 45.29324 Å^3
• Polar Surface Area: 56.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.5
• Polar Surface Area: 56.7 Å^2
• Rotatable Bonds: 5