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

• ChemBase ID: 770061
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(O)cccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1O)Cn1cncn1
• InChI: InChI=1S/C18H21N7O2/c1-23-16(10-25-12-19-11-20-25)21-22-17(23)13-6-8-24(9-7-13)18(27)14-4-2-3-5-15(14)26/h2-5,11-13,26H,6-10H2,1H3
• InChIKey: VQSDIMVZIHLXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.6941742
• Molar Refractivity: 113.2324 cm^3
• Polarizability: 36.881214 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.1761465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69289243
• LogD (pH = 7.4): 0.6274575

供应商提供(Chembridge)

• Log P: -0.58
• LOG S: -2.11
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1