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

• ChemBase编号: 843286
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1cccs1)C
• InChI: InChI=1S/C13H19N5OS2/c1-17(2)6-8-21-13-16-15-11(18(13)3)9-14-12(19)10-5-4-7-20-10/h4-5,7H,6,8-9H2,1-3H3,(H,14,19)
• InChIKey: MINVLJUDALXVDS-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]thiophene-2-carboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.982275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8436073
• LogD (pH = 7.4): -0.08213908
• Log P: 0.9742637
• 摩尔折射率: 89.3848 cm^3
• 极化性: 32.96929 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: -0.22
• LOG S: -3.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6