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

• ChemBase ID: 512644
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(C#N)ccc2)CCC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H20N8/c1-24-17(12-25-9-7-20-13-25)22-23-18(24)14-4-3-8-26(11-14)16-6-2-5-15(10-19)21-16/h2,5-7,9,13-14H,3-4,8,11-12H2,1H3
• InChIKey: OYWXYNSTALFRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7699039
• LogD (pH = 7.4): 1.2355745
• Log P: 1.2962956
• Molar Refractivity: 99.9345 cm^3
• Polarizability: 36.286377 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: 0.31
• LOG S: -3.58
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4