4-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid

• ChemBase ID: 649702
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-14-10-22-19-18(11-23-25(19)12-14)20(26)24-8-2-3-16(13-24)9-15-4-6-17(7-5-15)21(27)28/h4-7,10-12,16H,2-3,8-9,13H2,1H3,(H,27,28)
• InChIKey: YXRRCFUUVBSYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid
• Synonyms: 4-({1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0680604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4713361
• LogD (pH = 7.4): -0.20311388
• Log P: 2.915681
• Molar Refractivity: 116.2524 cm^3
• Polarizability: 39.254395 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: 0.88
• LOG S: -2.71
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4