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

• ChemBase ID: 789642
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c1(c2n(C(c3n(ccn3)C)CCC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCCC(n1ccnc1c1nn2c(c1)CNCCC2)c1nccn1C
• InChI: InChI=1S/C18H25N7/c1-3-5-16(18-21-7-10-23(18)2)24-11-8-20-17(24)15-12-14-13-19-6-4-9-25(14)22-15/h7-8,10-12,16,19H,3-6,9,13H2,1-2H3
• InChIKey: LCUDUQZQNDPKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[1-(1-methylimidazol-2-yl)butyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-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): -2.1398096
• LogD (pH = 7.4): 0.22067297
• Log P: 1.7224182
• Molar Refractivity: 118.9744 cm^3
• Polarizability: 37.76171 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -1.96
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5