3-({3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}methyl)benzonitrile

• ChemBase ID: 378321
• Molecular Formular: C21H15N5
• Molecular Mass: 337.3773
• Monoisotopic Mass: 337.13274551
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C21H15N5/c22-11-16-3-1-4-17(9-16)14-26-8-7-21(25-26)19-6-2-5-18(10-19)20-12-23-15-24-13-20/h1-10,12-13,15H,14H2
• InChIKey: HYMSPGRCGOKMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 3-({3-[3-(pyrimidin-5-yl)phenyl]pyrazol-1-yl}methyl)benzonitrile
• Synonyms: 3-({3-[3-(5-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7383392
• LogD (pH = 7.4): 3.7384644
• Log P: 3.7384658
• Molar Refractivity: 111.8603 cm^3
• Polarizability: 40.53697 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.48
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4