2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 454256
• 分子式: C13H19N7OS2
• 平均质量: 353.46626
• 单一同位素质量: 353.10925026
• SMILES: s1c(nnc1C)SCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CSc1nnc(s1)C
• InChI: InChI=1S/C13H19N7OS2/c1-11-16-17-13(23-11)22-8-12(21)19-5-2-18(3-6-19)4-7-20-10-14-9-15-20/h9-10H,2-8H2,1H3
• InChIKey: CMXYEOUPJVMIEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.733107
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3719546
• LogD (pH = 7.4): -0.64373946
• Log P: -0.6189364
• 摩尔折射率: 104.1265 cm^3
• 极化性: 34.37308 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.9
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6