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

• ChemBase ID: 706732
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(O)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H21N7O2/c1-23-16(10-25-12-19-11-20-25)21-22-17(23)13-5-7-24(8-6-13)18(27)14-3-2-4-15(26)9-14/h2-4,9,11-13,26H,5-8,10H2,1H3
• InChIKey: XRJOPJJWVXTLPI-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}phenol
• IUPAC Traditional name: 3-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• Synonyms: 3-({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

• Acid pKa: 8.818413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.043593008
• LogD (pH = 7.4): 0.028013252
• Log P: 0.044174194
• Molar Refractivity: 113.2324 cm^3
• Polarizability: 36.879253 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: -0.94
• LOG S: -1.81
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4