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

• ChemBase ID: 788888
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c22-20(27)18-9-4-10-23-21(18)26-11-5-8-16(14-26)19-17(13-24-25-19)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,13,16H,5,8,11-12,14H2,(H2,22,27)(H,24,25)
• InChIKey: FZXMNXAQFUMLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7111638
• LogD (pH = 7.4): 2.8572378
• Log P: 2.8594863
• Molar Refractivity: 107.7875 cm^3
• Polarizability: 39.561443 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.06
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5