2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 582089
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1nn(cc1)CC)C
• Canonical SMILES: CCn1ccc(n1)CN(C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C11H16N6OS2/c1-3-17-5-4-8(15-17)6-16(2)9(18)7-19-11-14-13-10(12)20-11/h4-5H,3,6-7H2,1-2H3,(H2,12,13)
• InChIKey: VAGDYYALBLFPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31371397
• LogD (pH = 7.4): 0.3137545
• Log P: 0.31375504
• 摩尔折射率: 93.3853 cm^3
• 极化性: 30.138035 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.41
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6