1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 410932
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(nns1)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C15H19N5OS/c1-11-4-3-5-16-13(11)10-19-6-8-20(9-7-19)15(21)14-12(2)17-18-22-14/h3-5H,6-10H2,1-2H3
• InChIKey: XUXYSKXYSDKVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92307466
• LogD (pH = 7.4): 1.0703474
• Log P: 1.072599
• 摩尔折射率: 86.6282 cm^3
• 极化性: 32.368584 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.43
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3