2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 780414
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: n1(cnnc1)C1CCN(C(=O)CSc2nc(cs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)CSc1scc(n1)C
• InChI: InChI=1S/C13H17N5OS2/c1-10-6-20-13(16-10)21-7-12(19)17-4-2-11(3-5-17)18-8-14-15-9-18/h6,8-9,11H,2-5,7H2,1H3
• InChIKey: HJAWPKRZFNAGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• Acid pKa: 18.76013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16273002
• LogD (pH = 7.4): -0.1624321
• Log P: -0.1624283
• 摩尔折射率: 85.5266 cm^3
• 极化性: 31.91166 Å^3
• 极化表面积: 63.91 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: 1.31
• LOG S: -2.68
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4