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

• ChemBase编号: 656845
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: n1(c(nnc1CCNC(=O)Cc1nc(sc1)c1ccccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5OS2/c1-14(2)12-28-20-24-23-17(25(20)3)9-10-21-18(26)11-16-13-27-19(22-16)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,21,26)
• InChIKey: VVBIKOIPBXTHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{2-[5-(isobutylthio)-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: 15.28409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7293334
• LogD (pH = 7.4): 3.7295372
• Log P: 3.7295399
• 摩尔折射率: 126.7548 cm^3
• 极化性: 44.68004 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: 1.86
• LOG S: -6.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8