N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride

• ChemBase ID: 37816
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: C1CNCc2c1n(nc2CN(C(=O)c1ccccc1)c1ccccc1)C.Cl
• Canonical SMILES: O=C(N(c1ccccc1)Cc1nn(c2c1CNCC2)C)c1ccccc1.Cl
• InChI: InChI=1S/C21H22N4O.ClH/c1-24-20-12-13-22-14-18(20)19(23-24)15-25(17-10-6-3-7-11-17)21(26)16-8-4-2-5-9-16;/h2-11,22H,12-15H2,1H3;1H
• InChIKey: MGYGEXPFIZTVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• IUPAC Traditional name: N-({1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• Synonyms: N-[(1-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]-pyridin-3-yl)methyl]-N-phenylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD12028325
• PubChem SID: 161001123
• PubChem CID: 46737019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24422468
• LogD (pH = 7.4): 1.4661345
• Log P: 2.4525387
• Molar Refractivity: 114.2467 cm^3
• Polarizability: 39.18349 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false