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

• ChemBase编号: 339073
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: s1c(nnc1C)SCC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CSc1nnc(s1)C
• InChI: InChI=1S/C14H20N6OS2/c1-11-16-17-14(23-11)22-10-13(21)20-7-5-19(6-8-20)9-12-15-3-4-18(12)2/h3-4H,5-10H2,1-2H3
• InChIKey: DWAHBSNVRKMAEH-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.733103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8443532
• LogD (pH = 7.4): -0.2785881
• Log P: -0.2591521
• 摩尔折射率: 93.7511 cm^3
• 极化性: 35.215862 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5