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

• ChemBase编号: 346573
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: n1(c(nnc1CCNC(=O)c1nc(sc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C14H21N5OS2/c1-9(2)7-22-14-18-17-12(19(14)4)5-6-15-13(20)11-8-21-10(3)16-11/h8-9H,5-7H2,1-4H3,(H,15,20)
• InChIKey: ULLHAQYSOWNUQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8476088
• LogD (pH = 7.4): 1.8476683
• Log P: 1.847669
• 摩尔折射率: 92.0425 cm^3
• 极化性: 34.18067 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6