5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,4-triazol-3-amine

• ChemBase ID: 316283
• Molecular Formular: C11H14N6O
• Molecular Mass: 246.26846
• Monoisotopic Mass: 246.1229091
• SMILES: c1(nc(n[nH]1)N)C(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C11H14N6O/c1-7-8-3-2-4-16(8)5-6-17(7)10(18)9-13-11(12)15-14-9/h2-4,7H,5-6H2,1H3,(H3,12,13,14,15)
• InChIKey: BBNJHYKGBDFEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,2,4-triazol-3-amine
• Synonyms: 5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8036075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30728775
• LogD (pH = 7.4): 0.16904774
• Log P: 0.30939204
• Molar Refractivity: 68.5103 cm^3
• Polarizability: 24.233797 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.24
• LOG S: -2.51
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 1