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

• ChemBase编号: 681662
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(1H-tetrazol-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2250149
• LogD (pH = 7.4): 0.225015
• Log P: 0.22501501
• 摩尔折射率: 88.1883 cm^3
• 极化性: 28.466526 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6