N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase编号: 417654
• 分子式: C19H19N7OS2
• 平均质量: 425.53046
• 单一同位素质量: 425.10925026
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCc1nc(c(s1)C)C)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H19N7OS2/c1-12-13(2)29-17(22-12)7-9-21-16(27)11-28-18-6-5-15-23-24-19(26(15)25-18)14-4-3-8-20-10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H,21,27)
• InChIKey: MVLPQJDKLMIOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 14.748889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7663908
• LogD (pH = 7.4): 1.7762256
• Log P: 1.7763524
• 摩尔折射率: 136.4532 cm^3
• 极化性: 43.446316 Å^3
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -6.66
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 7