4-[3-ethyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 643853
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c2nc(sc2)NC)n(nc(n1)CC)CCc1ccccc1
• Canonical SMILES: CCc1nn(c(n1)c1csc(n1)NC)CCc1ccccc1
• InChI: InChI=1S/C16H19N5S/c1-3-14-19-15(13-11-22-16(17-2)18-13)21(20-14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
• InChIKey: OEWVBBLRUDHXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[5-ethyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-[3-ethyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.376705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1011753
• LogD (pH = 7.4): 4.101327
• Log P: 4.101329
• 摩尔折射率: 112.3595 cm^3
• 极化性: 34.009018 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.91
• LOG S: -3.97
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6