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

• ChemBase ID: 753948
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n(ccn2)CCC)ccn1
• Canonical SMILES: CCCn1ccnc1Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H23N7/c1-2-7-22-9-5-19-16(22)13-23-10-6-20-17(23)15-11-14-12-18-4-3-8-24(14)21-15/h5-6,9-11,18H,2-4,7-8,12-13H2,1H3
• InChIKey: YUEOQKZRZICZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -1.57
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.8451607
• LogD (pH = 7.4): -0.44978875
• Log P: 1.0658932
• Molar Refractivity: 114.6281 cm^3
• Polarizability: 35.920288 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4