2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 791997
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2ncccc2O)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ncccc1O)Cn1cncc1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(11-24-9-7-19-12-24)21-22-17(23)13-4-3-8-25(10-13)18(27)16-14(26)5-2-6-20-16/h2,5-7,9,12-13,26H,3-4,8,10-11H2,1H3
• InChIKey: JQMUPJATSPOSLS-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]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6698966
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15307392
• LogD (pH = 7.4): 0.03832089
• Log P: 0.09157634
• Molar Refractivity: 100.3235 cm^3
• Polarizability: 36.879658 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -3.09
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4