5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 658699
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cc([nH]1)C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-9-13(2)20-16(12)18(26)23-7-8-24-14(11-23)10-15(21-24)17(25)19-5-6-22(3)4/h9-10,20H,5-8,11H2,1-4H3,(H,19,25)
• InChIKey: AEPZPPRIICJSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5240242
• LogD (pH = 7.4): -0.7754404
• Log P: 0.36372676
• Molar Refractivity: 112.8037 cm^3
• Polarizability: 37.36402 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.53
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 5