2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 340570
• Molecular Formular: C17H30N6O2S
• Molecular Mass: 382.5241
• Monoisotopic Mass: 382.21509523
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C17H30N6O2S/c1-3-15-18-17(20-19-15)26-12-16(25)23-9-13(14(10-23)11-24)8-22-6-4-21(2)5-7-22/h13-14,24H,3-12H2,1-2H3,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: AOAVLELFDQFAMY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• Synonyms: {(3R*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.701487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9815183
• LogD (pH = 7.4): -1.2568867
• Log P: -0.8738578
• Molar Refractivity: 106.1717 cm^3
• Polarizability: 40.322952 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -2.46
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 7