N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 448153
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C14H21N7O/c1-9(2)21-8-16-19-13(21)10(3)17-14(22)11-7-20-5-4-15-6-12(20)18-11/h7-10,15H,4-6H2,1-3H3,(H,17,22)
• InChIKey: WPHKYEVBPYQZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.827525
• LogD (pH = 7.4): -0.7778608
• Log P: -0.7168499
• Molar Refractivity: 83.7872 cm^3
• Polarizability: 30.926394 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.87
• LOG S: -1.98
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4