N-[2-(dimethylamino)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 696891
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1nccn1C)C
• InChI: InChI=1S/C16H25N7O/c1-20(2)6-4-18-16(24)14-10-13-11-22(8-9-23(13)19-14)12-15-17-5-7-21(15)3/h5,7,10H,4,6,8-9,11-12H2,1-3H3,(H,18,24)
• InChIKey: IHVTVMKFJSFWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.973934
• LogD (pH = 7.4): -1.6848644
• Log P: -0.5273644
• Molar Refractivity: 104.8259 cm^3
• Polarizability: 35.13738 Å^3
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.69
• LOG S: -1.48
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 6