2-methyl-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine

• ChemBase ID: 559484
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c2n(nc1)cccc2
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnn2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C20H22N4O/c1-15-7-3-4-8-18(15)22-11-12-23(16(2)14-22)20(25)17-13-21-24-10-6-5-9-19(17)24/h3-10,13,16H,11-12,14H2,1-2H3
• InChIKey: DOXFFHSMMGLTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC Traditional name: 2-methyl-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• Synonyms: 3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4609463
• LogD (pH = 7.4): 3.469304
• Log P: 3.4694116
• Molar Refractivity: 110.8583 cm^3
• Polarizability: 37.773052 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.05
• LOG S: -3.39
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2