6-methyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 685666
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: c1(n(c(nn1)C1CN(c2c(C#N)ccc(n2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C19H22N8/c1-14-6-7-15(11-20)18(22-14)26-9-3-5-16(12-26)19-24-23-17(25(19)2)13-27-10-4-8-21-27/h4,6-8,10,16H,3,5,9,12-13H2,1-2H3
• InChIKey: OUXVSLMNKNZTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3589017
• LogD (pH = 7.4): 1.3643991
• Log P: 1.3644695
• Molar Refractivity: 115.9499 cm^3
• Polarizability: 38.037865 Å^3
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -3.23
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4