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

• ChemBase ID: 786088
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(O)ccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-2-26-18(12-25-14-20-13-21-25)22-23-19(26)16-6-8-24(9-7-16)11-15-4-3-5-17(27)10-15/h3-5,10,13-14,16,27H,2,6-9,11-12H2,1H3
• InChIKey: WRZIWBYCRVETLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452294
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.590589
• LogD (pH = 7.4): 0.17867278
• Log P: 0.83504593
• Molar Refractivity: 117.6519 cm^3
• Polarizability: 39.121597 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -0.74
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 6