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

• ChemBase ID: 621754
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncccc2O)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ncccc1O)Cn1cncn1
• InChI: InChI=1S/C18H22N8O2/c1-2-26-15(10-25-12-19-11-21-25)22-23-17(26)13-5-8-24(9-6-13)18(28)16-14(27)4-3-7-20-16/h3-4,7,11-13,27H,2,5-6,8-10H2,1H3
• InChIKey: HWIOZGZXIVSYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523371
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.21473967
• LogD (pH = 7.4): -0.017360426
• Log P: 0.21916005
• Molar Refractivity: 115.4521 cm^3
• Polarizability: 37.86044 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.28
• LOG S: -3.06
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5