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

• ChemBase ID: 741937
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]cc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C17H26N6O2/c1-21(9-10-24)12-15-19-20-16(22(15)2)13-4-7-23(8-5-13)17(25)14-3-6-18-11-14/h3,6,11,13,18,24H,4-5,7-10,12H2,1-2H3
• InChIKey: MWPVJZZTUPEYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6614134
• LogD (pH = 7.4): -0.8210728
• Log P: -0.78689516
• Molar Refractivity: 98.1552 cm^3
• Polarizability: 36.184326 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.22
• LOG S: -1.99
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 6