5-[(1-methyl-1H-indol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 354179
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(nn2c(c1)CN(Cc1n(c3c(c1)cccc3)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-19-13(8-12-4-2-3-5-16(12)19)10-20-6-7-21-14(11-20)9-15(18-21)17(22)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: AWIKQXYGAIQKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-methyl-1H-indol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(1-methylindol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[(1-methyl-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1341264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5808446
• LogD (pH = 7.4): -1.1532009
• Log P: -0.5646604
• Molar Refractivity: 98.7701 cm^3
• Polarizability: 34.106297 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.7
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 3