N-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]adamantan-1-yl}(methylsulfanyl)formamide

• ChemBase编号: 433767
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: C12(c3nc(n[nH]3)CCc3ccccc3)CC3(NC(=O)SC)CC(C1)CC(C2)C3
• Canonical SMILES: CSC(=O)NC12CC3CC(C1)CC(C2)(C3)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4OS/c1-28-20(27)24-22-12-16-9-17(13-22)11-21(10-16,14-22)19-23-18(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: OJIOWDIWGUOJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]adamantan-1-yl}(methylsulfanyl)formamide
• IUPAC传统名: N-{3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]adamantan-1-yl}methylsulfanylformamide
• 别名: S-methyl {3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1-adamantyl}thiocarbamate

理论计算性质

JChem

• Acid pKa: 8.791311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.801786
• LogD (pH = 7.4): 4.7852817
• Log P: 4.802077
• 摩尔折射率: 113.7548 cm^3
• 极化性: 43.598186 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -5.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6