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

• ChemBase编号: 515340
• 分子式: C15H20FN5OS
• 平均质量: 337.4156032
• 单一同位素质量: 337.13725951
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C15H20FN5OS/c1-20(2)8-9-23-15-19-18-13(21(15)3)10-17-14(22)11-6-4-5-7-12(11)16/h4-7H,8-10H2,1-3H3,(H,17,22)
• InChIKey: BHEUKDCRRXIZPQ-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]-2-fluorobenzamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.091458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6137865
• LogD (pH = 7.4): 0.1476811
• Log P: 1.2040843
• 摩尔折射率: 92.7113 cm^3
• 极化性: 33.96076 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: -0.13
• LOG S: -3.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6