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

• ChemBase编号: 540612
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C14H21N5OS2/c1-10-5-6-11(22-10)13(20)15-9-12-16-17-14(19(12)4)21-8-7-18(2)3/h5-6H,7-9H2,1-4H3,(H,15,20)
• InChIKey: FUEIHFNOIUNKJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1977465
• LogD (pH = 7.4): 0.5637218
• Log P: 1.6201246
• 摩尔折射率: 94.4411 cm^3
• 极化性: 34.72464 Å^3
• 极化表面积: 63.05 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: 0.27
• LOG S: -4.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6