1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(2-propoxyethyl)piperazine

• ChemBase ID: 622783
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H25N5O2/c1-3-11-23-12-10-19-5-7-20(8-6-19)16(22)14-13-17-21-9-4-18(2)15(14)21/h4,9,13H,3,5-8,10-12H2,1-2H3
• InChIKey: HLZBMUZFJHKSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(2-propoxyethyl)piperazine
• IUPAC Traditional name: 1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-4-(2-propoxyethyl)piperazine
• Synonyms: 1-methyl-7-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}-1H-imidazo[1,2-b]pyrazole

CALCULATED PROPERTIES

JChem

• Log P: 1.0628085
• Molar Refractivity: 99.8893 cm^3
• Polarizability: 33.673584 Å^3
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14990295
• LogD (pH = 7.4): 0.9858815

供应商提供(Chembridge)

• Log P: 1.38
• LOG S: -2.7
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0