3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 484765
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H20ClN5O2/c1-22-16-4-2-3-14(19)18(16)15(21-22)11-23-7-8-24-13(10-23)9-12(20-24)5-6-17(25)26/h2-4,9H,5-8,10-11H2,1H3,(H,25,26)
• InChIKey: CKQSSFYNFKZVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(4-chloro-1-methylindazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.659633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5553785
• LogD (pH = 7.4): -1.3302087
• Log P: -0.5303347
• Molar Refractivity: 121.0237 cm^3
• Polarizability: 38.80872 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -4.96
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5