1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 594605
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1[nH]ccc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc[nH]1)CCCc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-20(17-9-4-11-22-17)24-13-10-18-16(14-24)19(21(27)28)23-25(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9,11,22H,5,8,10,12-14H2,(H,27,28)
• InChIKey: KIAVBMHEAHFDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(3-phenylpropyl)-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3145514
• LogD (pH = 7.4): -0.8009317
• Log P: 2.655781
• Molar Refractivity: 117.2324 cm^3
• Polarizability: 39.389072 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.41
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6