5-(3-chlorophenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 715199
• 分子式: C16H16ClN5S
• 平均质量: 345.84974
• 单一同位素质量: 345.08149422
• SMILES: c1(nc(sc1C)C)C(Nc1nc(c2cc(Cl)ccc2)cnn1)C
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C16H16ClN5S/c1-9(15-10(2)23-11(3)20-15)19-16-21-14(8-18-22-16)12-5-4-6-13(17)7-12/h4-9H,1-3H3,(H,19,21,22)
• InChIKey: MCDZOLMWAKXCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.382495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.65767
• LogD (pH = 7.4): 3.6609912
• Log P: 3.6610775
• 摩尔折射率: 95.5841 cm^3
• 极化性: 36.186024 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.69
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4