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

• ChemBase ID: 551488
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C18H28N6O2/c1-13-15(4-7-19-13)18(26)24-8-5-14(6-9-24)17-21-20-16(23(17)3)12-22(2)10-11-25/h4,7,14,19,25H,5-6,8-12H2,1-3H3
• InChIKey: OIAYFJCWNWEGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4618522
• LogD (pH = 7.4): -0.62151146
• Log P: -0.5873338
• Molar Refractivity: 103.3049 cm^3
• Polarizability: 37.944103 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: -0.76
• LOG S: -2.49
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 6