4-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 487185
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-21(28)19-14(10-22-24-19)11-26-9-8-18-17(12-26)20(25-23-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10H,8-9,11-12H2,(H,22,24)(H,23,25)(H,27,28)
• InChIKey: QNDYNVGKJRLOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.12004
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.31883296
• LogD (pH = 7.4): 0.11682569
• Log P: 0.31809852
• Molar Refractivity: 107.9842 cm^3
• Polarizability: 42.425907 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.31
• LOG S: -3.9
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4