N-(1-hydroxybutan-2-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 681662
• Molecular Formular: C12H17N5O2S
• Molecular Mass: 295.36068
• Monoisotopic Mass: 295.11029581
• SMILES: n1(nnnc1)CC(=O)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)Cn1cnnn1)Cc1cscc1)CO
• InChI: InChI=1S/C12H17N5O2S/c1-2-11(7-18)17(5-10-3-4-20-8-10)12(19)6-16-9-13-14-15-16/h3-4,8-9,11,18H,2,5-7H2,1H3
• InChIKey: YXWUWBHKUSWKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-2-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-2-(1H-tetrazol-1-yl)-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2250149
• LogD (pH = 7.4): 0.225015
• Log P: 0.22501501
• Molar Refractivity: 88.1883 cm^3
• Polarizability: 28.466526 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -1.53
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6