4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase ID: 599263
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12n(nc(c1)C(=O)N1CC(Cc3ccc(C(=O)O)cc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-13-9-14(2)25-19(22-13)11-18(23-25)20(26)24-8-7-16(12-24)10-15-3-5-17(6-4-15)21(27)28/h3-6,9,11,16H,7-8,10,12H2,1-2H3,(H,27,28)
• InChIKey: MVOGJHRBDVITOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• Synonyms: 4-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0680904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2301279
• LogD (pH = 7.4): -0.44432148
• Log P: 2.6744728
• Molar Refractivity: 115.9794 cm^3
• Polarizability: 39.178055 Å^3
• Polar Surface Area: 87.8 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: 1.6
• LOG S: -3.33
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4