1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 724001
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H22N6O/c1-11-7-12(2)22(19-11)13-3-5-21(9-13)16(23)14-10-20-6-4-17-8-15(20)18-14/h7,10,13,17H,3-6,8-9H2,1-2H3
• InChIKey: BDRNVKRBTNAIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3813739
• LogD (pH = 7.4): -0.3299073
• Log P: -0.26900077
• Molar Refractivity: 98.3155 cm^3
• Polarizability: 32.81205 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.86
• LOG S: -2.07
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 2