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

• ChemBase编号: 624829
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)c1sc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C19H22N4OS2/c1-12-7-5-6-8-15(12)11-25-19-22-21-17(23(19)4)14(3)20-18(24)16-10-9-13(2)26-16/h5-10,14H,11H2,1-4H3,(H,20,24)
• InChIKey: YVKXYUIWKXJRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5640206
• LogD (pH = 7.4): 4.564046
• Log P: 4.5640464
• 摩尔折射率: 110.4157 cm^3
• 极化性: 40.840122 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -7.16
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6