3-methyl-2-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase ID: 820215
• Molecular Formular: C23H22N4
• Molecular Mass: 354.44758
• Monoisotopic Mass: 354.18444672
• SMILES: n1c(ccn1CCCc1cnccc1)c1cc(c2ncccc2C)ccc1
• Canonical SMILES: Cc1cccnc1c1cccc(c1)c1ccn(n1)CCCc1cccnc1
• InChI: InChI=1S/C23H22N4/c1-18-6-3-13-25-23(18)21-10-2-9-20(16-21)22-11-15-27(26-22)14-5-8-19-7-4-12-24-17-19/h2-4,6-7,9-13,15-17H,5,8,14H2,1H3
• InChIKey: PMXYXYGYBQWPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC Traditional name: 3-methyl-2-(3-{1-[3-(pyridin-3-yl)propyl]pyrazol-3-yl}phenyl)pyridine
• Synonyms: 3-methyl-2-(3-{1-[3-(3-pyridinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6364455
• LogD (pH = 7.4): 4.9963307
• Log P: 5.003037
• Molar Refractivity: 119.1858 cm^3
• Polarizability: 44.123936 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.13
• LOG S: -4.01
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6