1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine

• ChemBase编号: 544797
• 分子式: C17H19N5S2
• 平均质量: 357.49626
• 单一同位素质量: 357.10818763
• SMILES: c1(sc(nn1)C)N1CCN(Cc2nc(cs2)c2ccccc2)CC1
• Canonical SMILES: Cc1nnc(s1)N1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5S2/c1-13-19-20-17(24-13)22-9-7-21(8-10-22)11-16-18-15(12-23-16)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3
• InChIKey: CCCPWLBJURZISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine
• 别名: 1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3575568
• LogD (pH = 7.4): 2.982096
• Log P: 3.000278
• 摩尔折射率: 99.6941 cm^3
• 极化性: 38.451363 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.2
• LOG S: -2.68
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4