1-[4-(1H-pyrazol-3-yl)phenyl]cyclopentane-1-carbonitrile

• ChemBase ID: 658902
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1c(cc[nH]1)c1ccc(C2(C#N)CCCC2)cc1
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C15H15N3/c16-11-15(8-1-2-9-15)13-5-3-12(4-6-13)14-7-10-17-18-14/h3-7,10H,1-2,8-9H2,(H,17,18)
• InChIKey: DIBXQHOTSRYNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrazol-3-yl)phenyl]cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-[4-(1H-pyrazol-3-yl)phenyl]cyclopentane-1-carbonitrile
• Synonyms: 1-[4-(1H-pyrazol-3-yl)phenyl]cyclopentanecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5304382
• LogD (pH = 7.4): 3.5306125
• Log P: 3.5306146
• Molar Refractivity: 71.2718 cm^3
• Polarizability: 28.283298 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.48
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2