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

• ChemBase ID: 688066
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(c(C2CN(c3nccc(C#N)c3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H21N5/c22-13-17-8-9-23-20(12-17)26-10-4-7-18(15-26)21-19(14-24-25-21)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,14,18H,4,7,10-11,15H2,(H,24,25)
• InChIKey: BPTZPKQUILYCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.864498
• LogD (pH = 7.4): 3.8649366
• Log P: 3.8649423
• Molar Refractivity: 104.4307 cm^3
• Polarizability: 38.56417 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.81
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 4