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

• ChemBase编号: 819840
• 分子式: C19H23N5OS2
• 平均质量: 401.54882
• 单一同位素质量: 401.13440238
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5OS2/c1-13(2)11-27-19-23-22-16(24(19)3)10-20-17(25)9-15-12-26-18(21-15)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,20,25)
• InChIKey: QATOIAZIPOYNQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4923472
• LogD (pH = 7.4): 3.4925241
• Log P: 3.4925272
• 摩尔折射率: 122.0554 cm^3
• 极化性: 42.8395 Å^3
• 极化表面积: 72.7 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: 1.33
• LOG S: -6.33
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7