4-{[1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 786012
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-8-18-21-17(10-19(25)24(18)22-13)12-23-7-6-15(11-23)9-14-2-4-16(5-3-14)20(26)27/h2-5,8,10,15,21H,6-7,9,11-12H2,1H3,(H,26,27)
• InChIKey: HADOQIHKDIGZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.06021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62435424
• LogD (pH = 7.4): -0.6385216
• Log P: -0.6163637
• Molar Refractivity: 104.4728 cm^3
• Polarizability: 38.347218 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.83
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5