N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 848990
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1([nH]nnc1)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C13H16N4OS/c18-13(11-7-15-17-16-11)14-6-5-9-8-19-12-4-2-1-3-10(9)12/h7-8H,1-6H2,(H,14,18)(H,15,16,17)
• InChIKey: FYKLSIIAMZUAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1620684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1858933
• LogD (pH = 7.4): 1.1599544
• Log P: 2.2691414
• 摩尔折射率: 75.8487 cm^3
• 极化性: 27.556627 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4