2-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 503613
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc3c([nH]2)cccc3)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-18-9-5-2-6-13(18)19-14-12-26(11-10-15(14)24-25-19)21(27)20-22-16-7-3-4-8-17(16)23-20/h2-9H,10-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: TYXFRNJRYVASMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 5-(1H-benzimidazol-2-ylcarbonyl)-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.779272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5698695
• LogD (pH = 7.4): 2.5547383
• Log P: 2.570291
• Molar Refractivity: 106.1424 cm^3
• Polarizability: 42.166794 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.95
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 3