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

• ChemBase编号: 827096
• 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)Cc1cscc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)Cc1ccsc1
• InChI: InChI=1S/C19H22N4OS2/c1-13-6-4-5-7-16(13)12-26-19-22-21-18(23(19)3)14(2)20-17(24)10-15-8-9-25-11-15/h4-9,11,14H,10,12H2,1-3H3,(H,20,24)
• InChIKey: RZQCTYGTIBITKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.833213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7658858
• LogD (pH = 7.4): 3.7659097
• Log P: 3.7659113
• 摩尔折射率: 109.6267 cm^3
• 极化性: 41.114086 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7