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

• ChemBase ID: 354496
• Molecular Formular: C18H21N9
• Molecular Mass: 363.41964
• Monoisotopic Mass: 363.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2c(C#N)ccc(n2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C18H21N9/c1-13-3-4-15(9-19)17(22-13)26-7-5-14(6-8-26)18-24-23-16(25(18)2)10-27-12-20-11-21-27/h3-4,11-12,14H,5-8,10H2,1-2H3
• InChIKey: DNQHFPSRPZARSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.5162219
• LogD (pH = 7.4): 0.5219688
• Log P: 0.5220424
• Molar Refractivity: 115.278 cm^3
• Polarizability: 37.179245 Å^3
• Polar Surface Area: 101.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.26
• LOG S: -3.65
• Polar Surface Area: 101.34 Å^2
• Rotatable Bonds: 4