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

• ChemBase编号: 498557
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCC1OCCC1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C16H22N4O2S2/c1-11-5-6-13(24-11)15(21)17-8-7-14-18-19-16(20(14)2)23-10-12-4-3-9-22-12/h5-6,12H,3-4,7-10H2,1-2H3,(H,17,21)
• InChIKey: QFNJOTGAUDJTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)thiophene-2-carboxamide
• 别名: 5-methyl-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: 14.570666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.257026
• LogD (pH = 7.4): 2.257081
• Log P: 2.2570817
• 摩尔折射率: 99.3761 cm^3
• 极化性: 36.870716 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: 0.69
• LOG S: -5.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7