4-(4-methyl-1H-pyrazol-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-4-carboxylic acid

• ChemBase ID: 518785
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cnn2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-13-10-20-23(12-13)18(17(25)26)5-8-21(9-6-18)16(24)14-11-19-22-7-3-2-4-15(14)22/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: LLONULSVOHIFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-4-carboxylic acid
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3984673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85214263
• LogD (pH = 7.4): -2.1503735
• Log P: 1.0694015
• Molar Refractivity: 116.4397 cm^3
• Polarizability: 35.830643 Å^3
• Polar Surface Area: 92.73 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: 0.51
• LOG S: -2.21
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3