5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 495078
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2n(nc(c2)C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H25N7O2/c1-23(2)7-6-19-17(26)15-10-12-11-24(8-9-25(12)22-15)18(27)16-13-4-3-5-14(13)20-21-16/h10H,3-9,11H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: YUOXZZQVCUAOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7750823
• LogD (pH = 7.4): -1.026495
• Log P: 0.11267233
• Molar Refractivity: 114.2046 cm^3
• Polarizability: 37.61632 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.32
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5