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

• ChemBase编号: 713595
• 分子式: C24H31N5OS2
• 平均质量: 469.66584
• 单一同位素质量: 469.19700264
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)Cc1nc(sc1)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C24H31N5OS2/c1-17-25-20(16-31-17)14-22(30)26-21(13-18-9-5-3-6-10-18)23-27-28-24(29(23)2)32-15-19-11-7-4-8-12-19/h3,5-6,9-10,16,19,21H,4,7-8,11-15H2,1-2H3,(H,26,30)
• InChIKey: LMZKPONFYBIAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.534428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6845083
• LogD (pH = 7.4): 4.685872
• Log P: 4.6858926
• 摩尔折射率: 132.5082 cm^3
• 极化性: 50.55548 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9