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

• ChemBase编号: 715945
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: n1(c(nnc1CCNC(=O)Cc1cn(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)Cc1ccn(c1)C)C
• InChI: InChI=1S/C16H25N5OS/c1-12(2)11-23-16-19-18-14(21(16)4)5-7-17-15(22)9-13-6-8-20(3)10-13/h6,8,10,12H,5,7,9,11H2,1-4H3,(H,17,22)
• InChIKey: VRDWMCBEOUDFSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.565916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9636296
• LogD (pH = 7.4): 1.9636861
• Log P: 1.9636868
• 摩尔折射率: 96.4723 cm^3
• 极化性: 36.1026 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -5.42
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7