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

• ChemBase ID: 822371
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c22-21(27)17-6-9-23-20(13-17)26-10-7-16(8-11-26)19-14-18(24-25-19)12-15-4-2-1-3-5-15/h1-6,9,13-14,16H,7-8,10-12H2,(H2,22,27)(H,24,25)
• InChIKey: XKBCNGPVDAKAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6232617
• LogD (pH = 7.4): 2.690909
• Log P: 2.6918457
• Molar Refractivity: 107.4625 cm^3
• Polarizability: 39.557545 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: 2.72
• LOG S: -4.16
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5