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

• ChemBase编号: 587789
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2cccs2)nnc1SCC1CCCO1
• InChI: InChI=1S/C15H20N4O2S2/c1-19-13(6-7-16-14(20)12-5-3-9-22-12)17-18-15(19)23-10-11-4-2-8-21-11/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,16,20)
• InChIKey: FNFKEXGJQCIDLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6111653
• LogD (pH = 7.4): 1.6112202
• Log P: 1.611221
• 摩尔折射率: 94.3198 cm^3
• 极化性: 35.117077 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -5.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7