2-[methyl({4-methyl-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 683322
• Molecular Formular: C15H24N8O2
• Molecular Mass: 348.40346
• Monoisotopic Mass: 348.20222205
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncn[nH]2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C15H24N8O2/c1-21(7-8-24)9-12-18-20-14(22(12)2)11-3-5-23(6-4-11)15(25)13-16-10-17-19-13/h10-11,24H,3-9H2,1-2H3,(H,16,17,19)
• InChIKey: LQMDFNYNCDHTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({4-methyl-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl({4-methyl-5-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• Synonyms: 2-[methyl({4-methyl-5-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5467434
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8228872
• LogD (pH = 7.4): -3.0084746
• Log P: -2.569731
• Molar Refractivity: 95.7351 cm^3
• Polarizability: 34.485363 Å^3
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.75
• LOG S: -1.56
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 6