2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 443643
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C14H19N5OS2/c1-9-7-21-14(15-9)22-8-12(20)19-5-3-4-11(6-19)13-16-10(2)17-18-13/h7,11H,3-6,8H2,1-2H3,(H,16,17,18)
• InChIKey: XTWIYGVIKAXUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.075905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7108608
• LogD (pH = 7.4): 1.7023084
• Log P: 1.7111171
• 摩尔折射率: 89.5067 cm^3
• 极化性: 33.656563 Å^3
• 极化表面积: 74.77 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: 1.74
• LOG S: -3.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4