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

• ChemBase ID: 777855
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2N(CCC2)CC)ccn1
• Canonical SMILES: CCN1CCCC1Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N6/c1-2-21-8-3-5-14(21)13-22-10-7-19-17(22)16-11-15-12-18-6-4-9-23(15)20-16/h7,10-11,14,18H,2-6,8-9,12-13H2,1H3
• InChIKey: AIJNNZYRUJHNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(1-ethyl-2-pyrrolidinyl)methyl]-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): -5.290286
• LogD (pH = 7.4): -2.4157898
• Log P: 1.1247343
• Molar Refractivity: 113.5433 cm^3
• Polarizability: 35.919388 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -1.58
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4