2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 450911
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(C)nn2)NCCc1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-12-18-19-14-7-8-16(20-21(12)14)23-11-15(22)17-10-9-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,17,22)
• InChIKey: GGGXIWKBAYUCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-(2-phenylethyl)acetamide
• 别名: 2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.003163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6345781
• LogD (pH = 7.4): 1.634775
• Log P: 1.6347775
• 摩尔折射率: 103.8216 cm^3
• 极化性: 34.515575 Å^3
• 极化表面积: 72.18 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.36
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6