3-(2-methoxyphenyl)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

• ChemBase编号: 366120
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCc1ncccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C21H25N5O2S/c1-26-19(24-25-21(26)29-15-17-8-5-6-13-22-17)12-14-23-20(27)11-10-16-7-3-4-9-18(16)28-2/h3-9,13H,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: AWVKRSLVHDDAOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0595977
• LogD (pH = 7.4): 2.0831285
• Log P: 2.0834374
• 摩尔折射率: 116.1687 cm^3
• 极化性: 44.161976 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: 0.05
• LOG S: -5.96
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9