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

• ChemBase ID: 846815
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(C#N)cccn2)CCC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H20N8/c1-24-16(12-25-9-7-20-13-25)22-23-18(24)15-5-3-8-26(11-15)17-14(10-19)4-2-6-21-17/h2,4,6-7,9,13,15H,3,5,8,11-12H2,1H3
• InChIKey: XAYVOYANHOPLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.38344142
• LogD (pH = 7.4): 0.8497164
• Log P: 0.91044533
• Molar Refractivity: 100.3065 cm^3
• Polarizability: 36.282394 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: 0.48
• LOG S: -2.42
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 4