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

• ChemBase ID: 426634
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c1(c2n(C(c3n(ncc3)C)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCCC2)c1ccnn1C
• InChI: InChI=1S/C17H23N7/c1-3-15(16-5-7-20-22(16)2)23-10-8-19-17(23)14-11-13-12-18-6-4-9-24(13)21-14/h5,7-8,10-11,15,18H,3-4,6,9,12H2,1-2H3
• InChIKey: SVLZLVXYJGODRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[1-(2-methylpyrazol-3-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-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): -1.7789236
• LogD (pH = 7.4): -0.15389523
• Log P: 1.295149
• Molar Refractivity: 125.9007 cm^3
• Polarizability: 35.91194 Å^3
• Polar Surface Area: 65.49 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: -0.62
• LOG S: -1.35
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4