3-chloro-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 588908
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c12n(nc(c1Cl)C(=O)O)cc(cn2)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2n(c1)nc(c2Cl)C(=O)O)N1CCCC1
• InChI: InChI=1S/C19H19ClN4O2/c1-12(23-8-2-3-9-23)13-4-6-14(7-5-13)15-10-21-18-16(20)17(19(25)26)22-24(18)11-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,25,26)
• InChIKey: KNXQHKFXGUJFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-chloro-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9972348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9794689
• LogD (pH = 7.4): 0.97936493
• Log P: 0.98020816
• Molar Refractivity: 111.1013 cm^3
• Polarizability: 39.44836 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.4
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4