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

• ChemBase编号: 714261
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1cccs1
• InChI: InChI=1S/C13H18N4O2S2/c1-17-11(15-16-13(17)21-9-7-19-2)5-6-14-12(18)10-4-3-8-20-10/h3-4,8H,5-7,9H2,1-2H3,(H,14,18)
• InChIKey: RTCZIRYBNOKGHF-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)thiophene-2-carboxamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.154479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1456006
• LogD (pH = 7.4): 1.1456556
• Log P: 1.1456565
• 摩尔折射率: 87.1086 cm^3
• 极化性: 32.171383 Å^3
• 极化表面积: 69.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -4.62
• 极化表面积: 69.04 Å^2