5-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase ID: 488374
• Molecular Formular: C21H19N5
• Molecular Mass: 341.40906
• Monoisotopic Mass: 341.16404563
• SMILES: n1c(ccn1CCCc1cnccc1)c1cc(c2cncnc2)ccc1
• Canonical SMILES: c1ccc(cn1)CCCn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C21H19N5/c1-6-18(20-14-23-16-24-15-20)12-19(7-1)21-8-11-26(25-21)10-3-5-17-4-2-9-22-13-17/h1-2,4,6-9,11-16H,3,5,10H2
• InChIKey: RXKIMPQBVWOXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC Traditional name: 5-(3-{1-[3-(pyridin-3-yl)propyl]pyrazol-3-yl}phenyl)pyrimidine
• Synonyms: 5-(3-{1-[3-(3-pyridinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.117316
• LogD (pH = 7.4): 3.3924263
• Log P: 3.397927
• Molar Refractivity: 113.3378 cm^3
• Polarizability: 41.417118 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -2.75
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 6