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

• ChemBase ID: 751798
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)Cn1cncc1)CC
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C19H22N8/c1-2-27-18(13-25-10-7-21-14-25)23-24-19(27)16-4-8-26(9-5-16)17-11-15(12-20)3-6-22-17/h3,6-7,10-11,14,16H,2,4-5,8-9,13H2,1H3
• InChIKey: ZPTOFHONYZKITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5849493
• LogD (pH = 7.4): 1.0506247
• Log P: 1.1113458
• Molar Refractivity: 105.2091 cm^3
• Polarizability: 38.11742 Å^3
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.71
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 5