1-methyl-4-{2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]pyridine-4-carbonyl}piperazine

• ChemBase ID: 748068
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1c(ccn1C)c1cc(c2cc(C(=O)N3CCN(CC3)C)ccn2)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C21H23N5O/c1-24-10-12-26(13-11-24)21(27)18-6-8-22-20(15-18)17-5-3-4-16(14-17)19-7-9-25(2)23-19/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: MISYTZZFALPARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]pyridine-4-carbonyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{2-[3-(1-methylpyrazol-3-yl)phenyl]pyridine-4-carbonyl}piperazine
• Synonyms: 1-methyl-4-{2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]isonicotinoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1075243
• LogD (pH = 7.4): 2.3039787
• Log P: 2.3946967
• Molar Refractivity: 117.2548 cm^3
• Polarizability: 42.789196 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.01
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3