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

• ChemBase编号: 752813
• 分子式: C20H25N5O2S2
• 平均质量: 431.5748
• 单一同位素质量: 431.14496707
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2sccc2C)nnc1SCCN(C)C
• InChI: InChI=1S/C20H25N5O2S2/c1-14-8-10-28-18(14)19(26)21-13-17-22-23-20(29-11-9-24(2)3)25(17)15-6-5-7-16(12-15)27-4/h5-8,10,12H,9,11,13H2,1-4H3,(H,21,26)
• InChIKey: HGOCWNOTUCLFKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.603112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19192678
• LogD (pH = 7.4): 1.956392
• Log P: 2.9879723
• 摩尔折射率: 130.9861 cm^3
• 极化性: 45.71715 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7