N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 572882
• 分子式: C22H25N5O2S2
• 平均质量: 455.5962
• 单一同位素质量: 455.14496707
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CSc1ccccn1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H25N5O2S2/c28-20(16-30-21-10-4-5-11-23-21)24-13-19-25-26-22(31-15-18-9-6-12-29-18)27(19)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)
• InChIKey: AHBZGZHYDPPDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.825669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6969945
• LogD (pH = 7.4): 2.699831
• Log P: 2.6998687
• 摩尔折射率: 127.2346 cm^3
• 极化性: 48.357918 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -5.32
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10