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

• ChemBase编号: 791146
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1)OC
• InChI: InChI=1S/C26H27N5O3S/c1-33-22-8-9-23(34-2)21(14-22)15-25(32)28-16-24-29-30-26(35-18-20-10-12-27-13-11-20)31(24)17-19-6-4-3-5-7-19/h3-14H,15-18H2,1-2H3,(H,28,32)
• InChIKey: RLKXNYAHSMKHAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9207535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9828358
• LogD (pH = 7.4): 3.0930815
• Log P: 3.094742
• 摩尔折射率: 138.3679 cm^3
• 极化性: 52.584576 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.27
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9