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

• ChemBase编号: 729625
• 分子式: C19H19ClN4OS2
• 平均质量: 418.96336
• 单一同位素质量: 418.06888093
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1sccc1)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C19H19ClN4OS2/c1-13(20)12-27-19-23-22-17(24(19)2)15(11-14-7-4-3-5-8-14)21-18(25)16-9-6-10-26-16/h3-10,15H,1,11-12H2,2H3,(H,21,25)
• InChIKey: MGJKKOSBQOWALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)thiophene-2-carboxamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.086803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1486983
• LogD (pH = 7.4): 4.148722
• Log P: 4.1487226
• 摩尔折射率: 114.3575 cm^3
• 极化性: 42.606647 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8