4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazole-3-carbonitrile

• ChemBase ID: 793516
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(c(n[nH]c1)C#N)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: N#Cc1n[nH]cc1c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C16H18N4/c1-12(20-7-2-3-8-20)13-5-4-6-14(9-13)15-11-18-19-16(15)10-17/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,18,19)
• InChIKey: BJHJHXFDRJFESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazole-3-carbonitrile
• Synonyms: 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyrazole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48042014
• LogD (pH = 7.4): 0.715019
• Log P: 2.930371
• Molar Refractivity: 80.7337 cm^3
• Polarizability: 31.817266 Å^3
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -2.12
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3