2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide

• ChemBase编号: 314031
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)C1CCCC1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-25-18(23-24-21(25)28-15-14-27-2)12-13-22-20(26)19(17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,17,19H,6-7,10-15H2,1-2H3,(H,22,26)
• InChIKey: YBLCNEWBZHWSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide
• 别名: 2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.354105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.91287
• LogD (pH = 7.4): 2.9129252
• Log P: 2.912926
• 摩尔折射率: 115.394 cm^3
• 极化性: 43.95997 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -6.05
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9