2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase ID: 547693
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-12-8-20-17-16(9-21-23(17)10-12)18(24)22-7-6-13(11-22)14-4-2-3-5-15(14)19(25)26/h2-5,8-10,13H,6-7,11H2,1H3,(H,25,26)
• InChIKey: CLQDRMILOKVFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• Synonyms: 2-{1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8785293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40001342
• LogD (pH = 7.4): -1.1980761
• Log P: 2.0265436
• Molar Refractivity: 107.0504 cm^3
• Polarizability: 35.584393 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.01
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3