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

• ChemBase ID: 363927
• Molecular Formular: C19H22N8
• Molecular Mass: 362.43158
• Monoisotopic Mass: 362.19674274
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)ccc(n2)C)CC1)Cn1cncc1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H22N8/c1-14-3-4-16(11-20)18(22-14)27-8-5-15(6-9-27)19-24-23-17(25(19)2)12-26-10-7-21-13-26/h3-4,7,10,13,15H,5-6,8-9,12H2,1-2H3
• InChIKey: UGQLBUAEVKLFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3547804
• LogD (pH = 7.4): 0.8251268
• Log P: 0.885908
• Molar Refractivity: 105.052 cm^3
• Polarizability: 38.04433 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: 0.91
• LOG S: -2.88
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4