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

• ChemBase编号: 738029
• 分子式: C19H21FN4O2S2
• 平均质量: 420.5240432
• 单一同位素质量: 420.10899615
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1c(ccs1)C)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1sccc1C)C
• InChI: InChI=1S/C19H21FN4O2S2/c1-12-8-10-27-16(12)18(25)21-13(2)17-22-23-19(24(17)3)28-11-9-26-15-6-4-14(20)5-7-15/h4-8,10,13H,9,11H2,1-3H3,(H,21,25)
• InChIKey: RDJUMBNJLXZVTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8245301
• LogD (pH = 7.4): 3.824556
• Log P: 3.8245564
• 摩尔折射率: 111.6694 cm^3
• 极化性: 41.329834 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -6.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8