2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide

• ChemBase ID: 403963
• Molecular Formular: C10H17N5OS
• Molecular Mass: 255.33988
• Monoisotopic Mass: 255.11538119
• SMILES: n1c([nH]nc1C)SCC(=O)NC[C@@H]1NCCC1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NC[C@H]1CCCN1
• InChI: InChI=1S/C10H17N5OS/c1-7-13-10(15-14-7)17-6-9(16)12-5-8-3-2-4-11-8/h8,11H,2-6H2,1H3,(H,12,16)(H,13,14,15)/t8-/m1/s1
• InChIKey: WHNZLAIIEYQJHV-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide
• Synonyms: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2R)-pyrrolidin-2-ylmethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.306323
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1909604
• LogD (pH = 7.4): -2.4287314
• Log P: -1.6113545
• Molar Refractivity: 68.6628 cm^3
• Polarizability: 26.022858 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -1.41
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5