N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 434440
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)nnsc1
• Canonical SMILES: CCC(N(C(=O)c1csnn1)Cc1cccnc1)CO
• InChI: InChI=1S/C13H16N4O2S/c1-2-11(8-18)17(7-10-4-3-5-14-6-10)13(19)12-9-20-16-15-12/h3-6,9,11,18H,2,7-8H2,1H3
• InChIKey: SVJUXMWNSGTCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92937183
• LogD (pH = 7.4): 1.000613
• Log P: 1.0016223
• 摩尔折射率: 76.5466 cm^3
• 极化性: 28.70141 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.02
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6