5-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 429338
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(nc(nn1CCCC)CCc1ccccc1)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: CCCCn1nc(nc1C1CSC(C(=O)N1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H28N4OS/c1-4-5-13-24-18(16-14-26-20(2,3)19(25)21-16)22-17(23-24)12-11-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3,(H,21,25)
• InChIKey: KBGNDLONZZQENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[1-butyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 11.417478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9362552
• LogD (pH = 7.4): 3.936243
• Log P: 3.9362814
• 摩尔折射率: 118.8675 cm^3
• 极化性: 41.25342 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7