methyl 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 614395
• Molecular Formular: C17H19N7O3
• Molecular Mass: 369.37786
• Monoisotopic Mass: 369.1549375
• SMILES: c1(c2cc(n[nH]2)C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(n(nc1)C)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H19N7O3/c1-10-12(8-18-22(10)2)13-7-14(20-19-13)16(25)23-4-5-24-11(9-23)6-15(21-24)17(26)27-3/h6-8H,4-5,9H2,1-3H3,(H,19,20)
• InChIKey: PRCYAFFVDPRDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(1',5'-dimethyl-1'H,2H-3,4'-bipyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24590139
• LogD (pH = 7.4): 0.24392658
• Log P: 0.24605706
• Molar Refractivity: 120.3898 cm^3
• Polarizability: 36.950184 Å^3
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -2.3
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 4