5-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 836823
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(sc1)C(=O)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2csc(c2)C(=O)C)nnc1C
• InChI: InChI=1S/C14H18N4O2S2/c1-4-18-10(3)16-17-14(18)21-6-5-15-13(20)11-7-12(9(2)19)22-8-11/h7-8H,4-6H2,1-3H3,(H,15,20)
• InChIKey: JGLBPALQAQMWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.143701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99676824
• LogD (pH = 7.4): 0.997215
• Log P: 0.99722075
• 摩尔折射率: 91.1072 cm^3
• 极化性: 33.308056 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7