5-[(5-chloro-2-methylphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 739484
• Molecular Formular: C15H15ClN4O3
• Molecular Mass: 334.7576
• Monoisotopic Mass: 334.08326804
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1cc(ccc1C)Cl)CC2)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C15H15ClN4O3/c1-9-2-3-10(16)6-12(9)17-15(23)19-4-5-20-11(8-19)7-13(18-20)14(21)22/h2-3,6-7H,4-5,8H2,1H3,(H,17,23)(H,21,22)
• InChIKey: JKFBKYBIEXOVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-chloro-2-methylphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(5-chloro-2-methylphenyl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-{[(5-chloro-2-methylphenyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1650527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07573804
• LogD (pH = 7.4): -1.0650384
• Log P: 2.3864715
• Molar Refractivity: 97.5458 cm^3
• Polarizability: 31.786732 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.13
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2