6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine-3-carbonitrile

• ChemBase ID: 720359
• Molecular Formular: C20H15N5S
• Molecular Mass: 357.4316
• Monoisotopic Mass: 357.10481651
• SMILES: n1n(ccc1c1cc(c2nc(ccc2C#N)C)ccc1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(nc1c1cccc(c1)c1ccn(n1)Cc1ncsc1)C
• InChI: InChI=1S/C20H15N5S/c1-14-5-6-17(10-21)20(23-14)16-4-2-3-15(9-16)19-7-8-25(24-19)11-18-12-26-13-22-18/h2-9,12-13H,11H2,1H3
• InChIKey: IOOPPCIFFHAUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7014742
• LogD (pH = 7.4): 3.701785
• Log P: 3.701789
• Molar Refractivity: 111.9448 cm^3
• Polarizability: 40.892056 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: 3.19
• LOG S: -4.8
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4