3,5-dimethyl-1-[(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-pyrazole

• ChemBase ID: 597204
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2nc(cc2C)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)24(21-12)11-15-10-16(20-19-15)18(25)23-8-7-22-6-4-5-17(22)14(23)3/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: MTMVKQHQIXFMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[(5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2H-pyrazol-3-yl)methyl]pyrazole
• Synonyms: 2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.073499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5548177
• LogD (pH = 7.4): 1.5486997
• Log P: 1.5576229
• Molar Refractivity: 107.9753 cm^3
• Polarizability: 35.61502 Å^3
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -5.81
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 3