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

• ChemBase编号: 844338
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C14H20N4O2S2/c1-10-5-8-21-12(10)13(19)15-6-4-11-16-17-14(18(11)2)22-9-7-20-3/h5,8H,4,6-7,9H2,1-3H3,(H,15,19)
• InChIKey: ZIGKOUOSQAKASW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.659022
• LogD (pH = 7.4): 1.6590772
• Log P: 1.6590779
• 摩尔折射率: 92.1498 cm^3
• 极化性: 33.920364 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -5.01
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7