N-methyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 747663
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2cc(C(=O)NC)ccn2)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H25N5O/c1-15-5-7-16(8-6-15)19-13-25-26-21(19)18-4-3-11-27(14-18)20-12-17(9-10-24-20)22(28)23-2/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: KPZCFYWDKHBWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• Synonyms: N-methyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0902379
• LogD (pH = 7.4): 3.1511762
• Log P: 3.1520152
• Molar Refractivity: 113.1244 cm^3
• Polarizability: 42.765663 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.88
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4