N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 437983
• 分子式: C19H23N5O2S2
• 平均质量: 417.54822
• 单一同位素质量: 417.129317
• SMILES: n1(c(nnc1CCNC(=O)Cc1nc(sc1)c1ccccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2S2/c1-24-16(22-23-19(24)27-11-10-26-2)8-9-20-17(25)12-15-13-28-18(21-15)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,20,25)
• InChIKey: UCJORCLZDKZDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.045965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2821486
• LogD (pH = 7.4): 2.2823513
• Log P: 2.2823539
• 摩尔折射率: 124.2081 cm^3
• 极化性: 43.548374 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -5.83
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9