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

• ChemBase ID: 54997
• Molecular Formular: C22H25ClN4O
• Molecular Mass: 396.9131
• Monoisotopic Mass: 396.17168912
• SMILES: C1CNCc2c1n(nc2CN(C(=O)c1ccc(cc1)C)c1ccccc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(c1ccccc1)Cc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C22H24N4O.ClH/c1-16-8-10-17(11-9-16)22(27)26(18-6-4-3-5-7-18)15-20-19-14-23-13-12-21(19)25(2)24-20;/h3-11,23H,12-15H2,1-2H3;1H
• InChIKey: VIPNSCRNLUTPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028347
• PubChem SID: 162059760
• PubChem CID: 56777514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2691967
• LogD (pH = 7.4): 1.979556
• Log P: 2.96596
• Molar Refractivity: 119.2879 cm^3
• Polarizability: 40.94924 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