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

• ChemBase ID: 488209
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(nccc2)O)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1O)Cn1cncn1
• InChI: InChI=1S/C17H20N8O2/c1-23-14(9-25-11-18-10-20-25)21-22-15(23)12-4-7-24(8-5-12)17(27)13-3-2-6-19-16(13)26/h2-3,6,10-12H,4-5,7-9H2,1H3,(H,19,26)
• InChIKey: HFQXBQOGLYSJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 3-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018016
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.07055379
• LogD (pH = 7.4): 0.069923624
• Log P: 0.0709593
• Molar Refractivity: 111.389 cm^3
• Polarizability: 36.030396 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.38
• LOG S: -1.16
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4