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

• ChemBase编号: 773405
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: n1(c(nnc1C)SCCNC(=O)c1sc(cc1)COC)CC
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C14H20N4O2S2/c1-4-18-10(2)16-17-14(18)21-8-7-15-13(19)12-6-5-11(22-12)9-20-3/h5-6H,4,7-9H2,1-3H3,(H,15,19)
• InChIKey: BIYJMGMDFBAPHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4473369
• LogD (pH = 7.4): 1.4477836
• Log P: 1.4477893
• 摩尔折射率: 92.0556 cm^3
• 极化性: 33.92449 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8