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

• ChemBase ID: 387446
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c([nH]nc1)C1CCN(c2c(C(=O)N)cccn2)CC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-14-5-2-3-6-16(14)18-13-24-25-19(18)15-8-11-26(12-9-15)21-17(20(22)27)7-4-10-23-21/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,27)(H,24,25)
• InChIKey: WVRBDTUEKWTLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7367876
• LogD (pH = 7.4): 2.884503
• Log P: 2.8867824
• Molar Refractivity: 108.3265 cm^3
• Polarizability: 40.92414 Å^3
• Polar Surface Area: 87.9 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: 3.03
• LOG S: -4.42
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4